# Modelling

# Rampi Ramprasad

# Publications

#### 2017

[184] A. Mannodi-Kanakkithodi, T. D. Huan, R. Ramprasad “Mining materials design rules from data: The example of polymer dielectrics”, Chem. Mater., (2017). Full text.pdf

[183] S. Biswas, B. Dutta, A. Mannodi-Lanakkithodi, R. Clarke, W. Song, R. Ramprasad, S. L. Suib, “Heterogeneous Mesoporous Manganese/Cobalt Oxide Catalyst for Selective Oxidation of 5-hydroxymethylfurfural to 2,5-diformylfuran”, Chem. Comm., (2017). Full text.pdf

[182] C. Kim, R. Ramprasad, “Dielectric breakdown field of strained silicon under hydrostatic pressure”, Appl. Phys. Lett. 111, 112904 (2017). Full text.pdf

[181] K. Mullick, S. Biswas, C. Kim, R. Ramprasad, A. M. Angeles-Boza, S. L. Suib, “Ullmann Reaction Catalyzed by Heterogeneous Mesoporous Copper/Manganese Oxide: A Kinetic and Mechanistic Analysis”, Inorg. Chem., 56, 10290 (2017). Full text.pdf

[180] T. D. Huan, R. Batra, J. Chapman, S. Krishnan, L. Chen, R. Ramprasad, “A universal strategy for the creation of machine learning-based atomistic force fields”, npj Computational Materials, 3, 27 (2017). Full text.pdf

[179] R. Ramprasad, R. Batra, G. Pilania, A. Mannodi-Kanakkithodi, C. Kim, “Machine Learning and Materials Informatics: Recent Applications and Prospects”, ArXiv e-prints, 1707.07294 (2017). Full text.pdf

[178] R. Batra, T. D. Huan, G. Rossetti, R. Ramprasad, “Dopants Promoting Ferroelectricity in Hafnia: Insights From A Comprehensive Chemical Space Exploration”, Chem. Mater., (2017). Full text.pdf supporting inf.pdf

[177] L. Chen, T. D. Huan, R. Ramprasad, “Electronic Structure of Polyethylene: Role of Chemical, Morphological and Interfacial Complexity”, Sci. Rep., 7 (2017). Full text.pdf

[176] S. Krishnan, M. K. Mahapatra, P. Singh, R. Ramprasad, “First principles study of Cr poisoning in solid oxide fuel cell cathodes: Application to (La,Sr) CoO3”, Comput. Mater. Sci., 137, 6 (2017). Full text.pdf

[175] C. Kim, T. D. Huan, S. Krishnan, R. Ramprasad, “A hybrid organic-inorganic perovskite dataset”, Scientific Data, 4, 170057 (2017). Full text.pdf

[174] C. Carbogno, R. Ramprasad, M. Scheffler, “Ab Initio Green-Kubo Approach for the Thermal Conductivity of Solids”, Phys. Rev. Lett., 118, 175901, (2017). Full text.pdf

[173] G M. Treich, M. Tefferi, S. Nasreen, A. Mannodi-Kanakkithodi, Z. Li, R. Ramprasad, G A. Sotzing, Y. Cao, “A rational co-design approach to the creation of new dielectric polymers with high energy density”, IEEE Trans. Dielectr. Electr. Insul., 24, 732, (2017). Full text.pdf

[172] R. Batra, T. D. Huan, J. L. Jones, G. Rossetti, Jr., R. Ramprasad, “Factors Favoring Ferroelectricity in Hafnia: A First-Principles Computational Study”, J. Phys. Chem. C, 121, 4139 (2017). Full text.pdf

[171] B. Hu, S. Krishnan, C. Liang, S-J. Heo, A-N. Aphale, R. Ramprasad, P. Singh, “Experimental and thermodynamic evaluation of La(1-x)Sr(x)MnO(3±δ) and La(1-x)Sr(x)Co(1-y)FeyO(3- δ) cathodes in Cr-containing humidified air”, Int. J. Hydrogen Energy, (2017). Full text.pdf

[170] L. Chen, A density functional theory based approach for predicting melting points of ionic liquids 19, 4114

[169] V. Botu, R. Batra, J. Chapman, R. Ramprasad, “Machine Learning Force Fields: Construction, Validation, and Outlook”, J. Phys. Chem. C, 121 (1), 511 (2017). Full text.pdf supporting inf.zip

#### 2016

[168] K. Wu, N. Sukumar, N. A. Lanzillo, C. Wang, R. Ramprasad, R. Ma, A. F. Baldwin, G. Sotzing, C. Breneman “Prediction of Polymer Properties Using Infinite Chain Descriptors (ICD) and Machine Learning: Toward Optimized Dielectric Polymeric Materials”, J. Polymer Sci., 54, pp 2082 (2016). Full text.pdf

[167] Z. Li, H. Uehara, R. Ramprasad, S. Boggs, Y. Cao, “Dynamics of Nonlinear Charge Injection in Polymeric Films”, IEEE International Conference on Dielectrics (ICD), pp 978 (2016). Full text.pdf

[166] Z. Li, H. Uehara, R. Ramprasad, S. Boggs, Y. Cao, “Density of Bulk Trap States in Polymeric Films”, IEEE Conference on Electrical Insulation and Dielectric Phenomena (CEIDP), pp 1041 (2016). Full text.pdf

[165] G. M. Treich, S. Nasreen, A. Mannodi-Kanakkithodi, R. Ma, M. Tefferi, J. Flynn, Y. Cao, R. Ramprasad, G. A. Sotzing, “Optimization of Organotin Polymers for Dielectric Applications”, Appl. Mater. Interfaces, 8 (33), 21270 (2016). Full text.pdf

[164] V. Botu, J. Chapman, R. Ramprasad, “A study of adatom ripening on an Al (1 1 1) surface with machine learning force fields”, Comput. Mater. Sci. (2016). Full text.pdf

[163] R. Kashfi-Sadabad, S. Yazdani, A. Alemi, T. D. Huan, R. Ramprasad, M. T. Pettes, “Block Copolymer-Assisted Solvothermal Synthesis of Hollow Bi2MoO6 Spheres Substituted with Samarium”, Langmuir, 32, 10967 (2016). Full text.pdf

[162] S. Krishnan, V. Sharma, P. Singh, R. Ramprasad, “Dopants in Lanthanum Manganite: Insights from First-Principles Chemical Space Exploration”, J. Phys. Chem. C, 120, 22126 (2016).Full text.pdf supporting inf.pdf

[161] A. Mannodi-Kanakkithodi, G. Pilania, R. Ramprasad, “Critical assessment of regression-based machine learning methods for polymer dielectrics”, Comput. Mater. Sci.,125, 123 (2016). Full text.pdf

[160] A. Mannodi-Kanakkithodi, G. Pilania, R. Ramprasad, T. Lookman, J.E. Gubernatis, “Multi-objective optimization techniques to design the Pareto front of organic dielectric polymers”,Comput. Mater. Sci., 125, 92 (2016).Full text.pdf

[159] C. Kim, G. Pilania, R. Ramprasad “Machine Learning Assisted Predictions of Intrinsic Dielectric Breakdown Strength of ABX3 Perovskites”, J. Phys. Chem. C, 120, 14575 (2016). Full text.pdf supporting inf.pdf

[158] Z. Luo, R. Miao, T. D. Huan, I. M. Mosa, A. S. Poyraz, W. Zhong, J. E. Cloud, David A. Kriz, S. Thanneeru, J. He, Y. Zhang, R. Ramprasad, and S. L. Suib, “Mesoporous MoO3–x Material as an Efficient Electrocatalyst for Hydrogen Evolution Reactions”, Adv. Energy Mater., (2016). Full text.pdf

[157] Full text.pdf

J. Chem. Phys. 144, 234905 (2016).[156] M. E. Zilm, L. Chen, V. Sharma, A. McDannald, M. Jain, R. Ramprasad, M. Wei “Hydroxyapatite substituted by transition metals: experiment and theory”, Phys. Chem. Chem. Phys., 18, 16457 (2016). Full text.pdf

[155] T. H. Pham, R. Ramprasad, H.-V. Nguyen “Density-functional description of polymer crystals: A comparative study of recent van der Waals functionals”, J. Chem. Phys. 144, 214905 (2016). Full text.pdf

[154] BOOK CHAPTER: T. Mueller, A. G. Kusne, R. Ramprasad “Machine Learning in Materials Science: Recent Progress and Emerging Applications”, Reviews in Computational Chemistry, John Wiley & Sons, Inc., Volume 29, First Edition (2016). Full text.pdf

[153] T. D. Huan, S. Boggs, G. Teyssedre, C. Laurent, M. Cakmak, S. Kumar, R. Ramprasad, “Advanced polymeric dielectrics for high energy density applications”, Prog. Mater. Sci. 83, 236 (2016). Full text.pdf

[152] A. Mannodi-Kanakkithodi, G. M. Treich, T. D. Huan, R. Ma, M. Tefferi, Y. Cao, G A. Sotzing, R. Ramprasad “Rational Co-Design of Polymer Dielectrics for Energy Storage”, Adv. Mater., 28, 6277 (2016). Full text.pdf

[151] R. Batra, T. D. Huan, R. Ramprasad “Stabilization of metastable phases in hafnia owing to surface energy effects”, Appl. Phys. Lett. 108, 172902 (2016). Full text.pdf

[150] Effects of moisture on (La, A)MnO_{3} (A = Ca, Sr, and Ba) solid oxide fuel cell cathodes: a first-principles and experimental study J. Mater. Chem. A, 4, 5605 (2016). Full text.pdf

[149] T. D. Huan, V. N. Tuoc, N. V. Minh “Layered structures of organic/inorganic hybrid halide perovskites”, Phys. Rev. B, 93, 094105 (2016). Full text.pdf

[148] C. Kim, G. Pilania, R. Ramprasad “From Organized High-throughput Data to Phenomenological Theory: The Example of Dielectric Breakdown”, Chem. Mater., 28, 1304 (2016). Full text.pdf supporting inf.pdf

[147] T. D. Huan, A. Mannodi-Kanakkithodi, C. Kim, V. Sharma, G. Pilania, R. Ramprasad “A polymer dataset for accelerated property prediction and design”, Sci. Data, 3, 160012 (2016). Full text.pdf

[146] A. Mannodi-Kanakkithodi, G. Pilania, T. D. Huan, T. Lookman, R. Ramprasad “Machine Learning Strategy for Accelerated Design of Polymer Dielectrics”, Sci. Rep., 6, 20952 (2016). Full text.pdf

[145] G. Pilania, A. Mannodi-Kanakkithodi, B. P. Uberuaga, R. Ramprasad, J. E. Gubernatis & T. Lookman “Machine learning bandgaps of double perovskites”, Sci. Rep., 6, 19375 (2016). Full text.pdf

[144] I. M. Mosa, S. Biswas, A. M. El-Sawy, V. Botu, C. Guild, W. Song, R. Ramprasad, J. F. Rusling, S. L. Suib “Tunable mesoporous manganese oxide for high performance oxygen reduction and evolution reactions”, J. Mater. Chem. A, 4, 620 (2016). Full text.pdf

[143] BOOK CHAPTER: V. Botu, A. B. Mhadeshwar, S. L. Suib, R. Ramprasad “Optimal Dopant Selection for Water Splitting with Cerium Oxides: Mining and Screening First Principles Data”, (Eds. T. Lookman, F.J. Alexander and K. Rajan), Springer Ser. Materials, Vol. 225 (2016). Full text.pdf

#### 2015

[142] V. Botu, R. Ramprasad “Learning scheme to predict atomic forces and accelerate materials simulations”, Phys. Rev. B., 92, 094306 (2015). Full text.pdf

[141] L. Chen, T. D. Huan, C. C. Wang, R. Ramprasad “Unraveling the luminescence signatures of chemical defects in polyethylene”, J. Chem. Phys., 143, 124907 (2015). Full text.pdf

[140] L. Chen, T. D. Huan, Q. Y. Cardona, R. Ramprasad “Charge injection barriers at metal/polyethylene interfaces”, J. Mater. Sci., 51, 506 (2015). Full text.pdf

[139] S. Saha, S. Rajasekaran, R. Ramprasad “Novel Randomized Feature Selection Algorithms”, International Journal of Foundations of Computer Science, 26, 03, 321 (2015). Full text.pdf

[138] Rational design and synthesis of polythioureas as capacitor dielectrics

R.[137] V. Sharma, A. McDannald, M. Staruch, R. Ramprasad, M. Jain “Dopant-mediated structural and magnetic properties of TbMnO3”, Appl. Phys. Lett., 107, 012901 (2015). Full text.pdf

[136] T. D. Huan, A. Mannodi-Kanakkithodi, R. Ramprasad “Accelerated materials property predictions and design using motif-based fingerprints”, Phys. Rev. B, 92, 014106 (2015). Full text.pdf

[135] S. K. Yadav, V. Sharma, R. Ramprasad “Controlling electronic structure through epitaxial strain in ZnSe/ZnTe nano-heterostructures ”, J. Appl. Phys., 118, 015701 (2015). Full text.pdf

[134] H. N. Sharma, V. Sharma, T. D. Huan “Exploring PtSO4 and PdSO4 phases: an evolutionary algorithm based investigation”, Phys. Chem. Chem. Phys, 17, 18146 (2015). Full text.pdf

[133] A. F. Baldwin, T. D. Huan, R. Ma, A. M. Kanakkithodi, M. Tefferi, J. E. Marszalek, N. Katz, Y. Cao, R. Ramprasad, GA. Sotzing “Rational Design of Organotin Polyesters ”, Macromolecules*, *48, 2422 (2015). Full text.pdf

[132] H. N. Sharma, V. Sharma, A. B. Mhadeshwar, R. Ramprasad “Why Pt Survives but Pd Suffers From SOx Poisoning?”, J. Phys. Chem. Lett, 6, 1140 (2015). Full text.pdf

[131] V. Sharma, M. K. Mahapatra, P. Singh, R. Ramprasad “Cationic surface segregation in doped LaMnO3 ”, J. Mater. Sci., 50, 3051 (2015). Full text.pdf

[130] A. F. Baldwin, R. Ma, A. M. Kanakkithodi, T. D. Huan, C. C. Wang, M. Tefferi, J. E. Marszalek, M. Cakmak, Y. Cao, R. Ramprasad, GA. Sotzing “Poly(dimethyltin glutarate) as a Prospective Material for High Dielectric Applications”, Adv. Mater., 27, 346 (2015). Full text.pdf

[129] V. Botu, R. Ramprasad “ Adaptive Machine Learning Framework to Accelerate Ab Initio Molecular Dynamics ”, International Journal of Quantum Chemistry, 115, 1074 (2015). Full text.pdf

#### 2014

[128] L. H. Chen, T. D. Huan, H. Ahmed, Q. Y. Cardona, R. Ramprasad “First-principles study of aluminum-polyethylene interfaces”, IEEE Conference on Electrical Insulation and Dielectric Phenomena (CEIDP), (2014). Full text.pdf

[127] R. Michalsky, V. Botu, C. M. Hargus, A. A. Peterson, A. Steinfeld “ Design Principles for Metal Oxide Redox Materials for Solar-Driven Isothermal Fuel Production ”, Adv. Energy Mater. 4, 1401082 (2014). Full text.pdf

[126] A. F. Baldwin, R. Ma, T. D. Huan, Y. Cao, R. Ramprasad, GA. Sotzing “Effect of Incorporating Aromatic and Chiral Groups on the Dielectric Properties of Poly(dimethyltin esters)”, Macromol. Rapid Commun., 35, 2082 (2014). Full text.pdf]

[125] Q. Zhu, V. Sharma, A. R. Oganov, R, Ramprasad “Predicting polymeric crystal structures by evolutionary algorithms ”, J. Chem. Phys. 141, 154102 (2014). Full text.pdf

[124] A. Mannodi-Kanakkithodi, C. C. Wang, R. Ramprasad “Compounds based on Group 14 elements: building blocks for advanced insulator dielectrics design ”, J. Mater. Sci., 50, 801 (2014). Full text.pdf

[123] V. Sharma, C. C. Wang, R. G. Lorenzini, R. Ma, Q. Zhu, D. W. Sinkovits, G. Pilania, A. R. Oganov, S. Kumar, G. A. Sotzing, S. A. Boggs, R. Ramprasad “Rational design of all organic polymer dielectrics”, Nature Communications. 5, 4845 (2014). Full text.pdf

[122] T. D. Huan, V. Sharma, G. A. Rossetti, R. Ramprasad “Pathways towards ferroelectricity in hafnia”, Phys. Rev. B. 90, 064111 (2014). Full text.pdf

[121] G. Ramanath, M. Kwan, P. K. Chow, Y. C. Quintero, P. H. Mutin, R. Ramprasad “Tuning of noble metal work function with organophosphonate nanolayers”, Appl. Phys. Lett. 105, 081601 (2014). Full text.pdf

[120] M. Staruch, V. Sharma, C. dela Cruz, R. Ramprasad, M. Jain “Magnetic ordering in TbMn0.5Cr0.5O3 studied by neutron diffraction and first-principles calculations”, J. Appl. Phys. 116, 033919 (2014). Full text.pdf

[119] R. Ma, A. F. Baldwin, C. C. Wang, I. Offenbach, M. Cakmak, R. Ramprasad, GA. Sotzing “Rationally Designed Polyimides for High-Energy Density Capacitor Applications”, ACS Appl. Mater. Interfaces., 6, 10445 (2014). Full text.pdf

[118] Z. Ren, V. Botu, S. B. Wang, Y. T. Meng, W. Q. Song, Y. B. Guo, R, Ramprasad, S. L. S, P. X. Gao “Monolithically Integrated Spinel MxCo3-xO4 (M=Co, Ni, Zn) Nanoarray Catalysts: Scalable Synthesis and Cation Manipulation for Tunable Low-Temperature CH4 and CO Oxidation”, Angew. Chem. Int. Ed., 53, 1 (2014). Full text.pdf

[117] S. K. Yadav, R. Ramprasad, A. Misra, X.-Y. Liu “Core structure and Peierls stress of edge and screw dislocations in TiN: A density functional theory study”, Acta Materialia. 74, 268 (2014). Full text.pdf

[116] C. C. Wang, R. Ramprasad, “Novel Hybrid Polymer Dielectrics Based on Group 14 Chemical Motifs”, Int. J. Hi. Spe. Ele. Syst. 23, 1420002 (2014). Full text.pdf

[115] C. S. Liu, G. Pilania, C. C. Wang, R. Ramprasad, “Correction to “How Critical Are the van der Waals Interactions in Polymer Crystals?””, J. Phys. Chem. A, 118, 3710 (2014). Full text.pdf

[114] S. K.Yadav, R. Ramprasad, J. Wang, A. Misra, X. Y. Liu, “First-principles study of Cu/TiN and Al/TiN interfaces: weak versus strong interfaces”, Modelling Simul. Mater. Sci. Eng., 10, 035020 (2014). Full text.pdf

[113] H. N. Sharma, V. Sharma, T.Hamzehlouyan, W. Epling, A. B. Mhadeshwar, R. Ramprasad, “SOx Oxidation Kinetics on Pt(111) and Pd(111): First-Principles Computations Meet Microkinetic Modeling”, J. Phys. Chem. C, 10, 1021 (2014). Full text.pdf

[112] C. C. Wang, G. Pilanina, S. Boggs, S. Kumar, C. Breneman, R. Ramprasad, “Computational strategies for polymer dielectrics design”, Polymer, 55, 979 (2014). Full text.pdf

[111] M.Misra, M. Agarwal, D. W. Sinkovits, S. K. Kumar, C. C. Wang, G. Pilania, R. Ramprasad, R. A. Weiss, X.P. Yuan,TC.M. Chung, “Enhanced Polymeric Dielectrics through Incorporation of Hydroxyl Groups”, Macromolecules, 47, 1122 (2014). Full text.pdf

[110] V. Botu, R. Ramprasad, A. B. Mhadeshwar, “Ceria in an oxygen environment: Surface phase equilibria and its descriptors”, Surf. Sci., 619, 49 (2014). Full text.pdf

[109] S. K. Yadav, X. -Y. Liu, J. Wang, R. Ramprasad, A. Misra, R. G. Hoagland, “First-principles density functional theory study of generalized stacking faults in TiN and MgO”, Philos. Mag., 94, 464 (2014). Full text.pdf

#### 2013

[108] S. Saha, R. Ramprasad, S. Rajasekaran, “A novel randomized feature selection algorithm”, The 9th International Conference on Data Mining (2013). Full text.pdf

[107] C. R. Bealing, R. Ramprasad, “An atomistic description of the high-field degradation of dielectric polyethylene”, J. Chem. Phys., 139, 174904 (2013). Full text.pdf

[106] Y. Cardona Quintero, Ganpati Ramanath, R. Ramprasad, “Environment-dependent interfacial strength using first principles thermodynamics: The example of the Pt-HfO2 interface”, J. Appl. Phys., 114, 163503 (2013). Full text.pdf

[105] V. Sharma, G. Pilania, “Electronic, magnetic, optical and elastic properties of Fe2YAl (Y=Ti, V and Cr) using first principles methods”, J. Magn. Magn. Mater., 339, 142 (2013). Full text.pdf

[104] G. Pilania, V. Sharma, “First principles investigations of structural, electronic, elastic, and dielectric properties of KMgF3”, J. Mater. Sci., 48, 7635 (2013). Full text.pdf

[103] D. Bolliger, G. Pilania, S. Boggs, “The effect of oxidative and paper degradation impurities on partial discharge characteristics of hexadecane”, IEEE Trans. Dielectr. Electr. Insul., 20, 1669 (2013). Full text.pdf

[102] G. Pilania, C. C. Wang, X. Jiang, S. Rajasekaran, R. Ramprasad, “Accelerating materials property predictions using machine learning”, Sci. Rep., 3, 2810 (2013). Full text.pdf

[101] D. Bolliger, G. Pilania, S. A. Boggs, “The effect of aromatic and sulfur compounds on partial discharge characteristics of hexadecane”, IEEE Trans. Dielectrics and Electrical Insulation, 20, 801 (2013). Full text.pdf

[100] H. Zhu, Ganpati Ramanath, R. Ramprasad, “Interface engineering through atomic dopants in HfO2-based gate stacks”, J. Appl. Phys. 114, 114310(2013). Full text.pdf

[99] L. Autry, R. Ramprasad, “The migration and formation energies of N-interstitials near [001] Fe surfaces: an ab initio study”, J. Mater. Sci. 48, 6542(2013). Full text.pdf

[98] BOOK CHAPTER: Hom N. Sharma, Steven L. Suib, and Ashish B. Mhadeshwar, “Interactions of Sulfur Oxides with Diesel Oxidation Catalysts (DOCs)”, in Novel Materials for Catalysis and Fuels Processing”(Ed. Juan J. Bravo-Suarez, Michelle K. Kidder, Viviane Schwartz), American Chemical Society (2013). Full text.pdf

[97] Philippe K. Chow, Y. Cardona Quintero, Peter O’Brien, P. Hubert Mutin, Michael Lane, R. Ramprasad, and Ganpati Ramanath, “Gold-titania interface toughening and thermal conductance enhancement using an organophosphonate nanolayer”, Appl. Phys. Lett. 102, 201605 (2013). Full text.pdf

[96] R. G. Lorenzini, W.M. Kline, C.C. Wang, R. Ramprasad, G.A. Sotzing, “The rational design of polyurea & polyurethane dielectric materials”, Polymer 54, 3529 (2013). Full text.pdf

[95] V. Sharma, G. Pilania, G. A. Rossetti, Jr., K. Slenes, and R. Ramprasad, “Comprehensive examination of dopants and defects in BaTiO3 from first principles”, Phys. Rev. B 87, 134109 (2013). Full text.pdf

[94] A. F. Baldwin, R. Ma, C. C. Wang, R. Ramprasad, G. A. Sotzing, “Structure-property relationship of polyimides based on pyromellitic dianhydride and short-chain aliphatic diamines for dielectric material applications”, J. Appl. Polym. Sci. 130, 1276 (2013). Full text.pdf

[93] C. C. Wang, G. Pilania, R. Ramprasad, M. Agarwal, M. Misra, S. Kumar, X. Yuan and T. C. Mike Chung, “Dielectric permittivity enhancement in hydroxyl functionalized polyolefins via cooperative interactions with water”, Appl. Phys. Lett. 102, 152901 (2013). Full text.pdf

[92] G. Pilania, C. C. Wang, K. Wu, N. Sukumar, C. Breneman, G. Sotzing and R. Ramprasad, “New Group 4 chemical motifs for polymeric dielectrics with high energy density”, J. Chem. Inf. Model, 53, 879 (2013). Full text.pdf

[91] Y. Sun, C. Bealing, S. A. Boggs and R. Ramprasad, “50+ Years of Intrinsic Breakdown”, IEEE Electrical Insulation Magazine, 29, 8 (2013). Full text.pdf

[90] G. Pilania, K. Slenes, and R. Ramprasad, “First principles study of the interface between silicone and undoped/doped BaTiO3”, J. Appl. Phys., 113, 064316 (2013). Full text.pdf

[89] Y. Cardona Quintero, H. Zhu, R. Ramprasad, “Adsorption of CH3S and CF3S on Pt(111) surface: a density functional theory study”, J. Mater. Sci., 48, 2277 (2013). Full text.pdf

[88] C. C. Wang, G. Pilania, and R. Ramprasad, “Dielectric properties of carbon-, silicon-, and germanium-based polymers: A first-principles study”, Phys. Rev. B, 87, 035103 (2013). Full text.pdf

[87] Y. B. Guo, Z. Ren, W. Xiao, C. H. Liu, H. Sharma, H. Y. Gao, A. Mhadeshwar,and P.X. Gao “Robust 3-D configurated metal oxide nano-array based monolithic catalysts with ultrahigh materials usage efficiency and catalytic performance tunability”, Nano Energy, 5, 873 (2013). Full text.pdf

#### 2012

[86] L. Pahalagedara, H. Sharma, CH. Kuo, S. Dharmarathna, A. Joshi, S. L. Suib,and A. Mhadeshwar, “Structure and Oxidation Activity Correlations for Carbon Blacks and Diesel Soot”, Energy Fuels, 26, 6757(2012). Full text.pdf

[85] H. Sharma, L. Pahalagedara, A. Joshi, S. L. Suib,and A. Mhadeshwar, “Experimental Study of Carbon Black and Diesel Engine Soot Oxidation Kinetics Using Thermogravimetric Analysis”, Energy Fuels, 26, 5613 (2012). Full text.pdf

[84] H. Sharma, A. Mhadeshwar, “A detailed microkinetic model for diesel engine emissions oxidation on platinum based diesel oxidation catalysts (DOC)”, Appl. Catal., B 127, 190 (2012). Full text.pdf

[83] R. J. Mehta, Y. L. Zhang, H. Zhu, D. S. Parker, M. Belley, D. J. Singh, R. Ramprasad, T. Borca-Tasciuc, and G. Ramanath, “Seebeck and Figure of Merit Enhancement in Nanostructured Antimony Telluride by Antisite Defect Suppression through Sulfur Doping”, Nano Lett. 12, 4523 (2012). Full text .pdf

[82] G. Pilania, P.-X. Gao, and R. Ramprasad, “Establishing the LaMnO3 surface phase diagram in an oxygen environment: An ab initio kinetic Monte Carlo simulation study”, J. Phys. Chem. C 116, 26349 (2012). Full text.pdf

[81] Y. Sun, S. A. Boggs, R. Ramprasad, “The intrinsic electrical breakdown strength of insulators from first principles”, Appl. Phys. Lett., 101, 132906 (2012). Full text.pdf

[80] C. S. Liu, G. Pilania, C. C. Wang, R. Ramprasad, “How Critical Are the van der Waals Interactions in Polymer Crystals?”, J. Phys. Chem., A 116, 9347 (2012). Full text.pdf

[79] S. K. Yadav, J. Wang, R. Ramprasad, A. Misra, and X.-Y. Liu, “Structural rotation of Al under uniaxial compression: A first-principles prediction”, J. Appl. Phys., 112, 043513 (2012). Full text.pdf

[78] R. Ramprasad, V. Kumar, L. R. C. Fonseca and B. R. Tuttle, “Recent advances in first principles computations in materials research”, J. Mater. Sci., 47, 7313 (2012). Full text.pdf

[77] S. K. Yadav, and R. Ramprasad, “Strain-assisted bandgap modulation in Zn based II-VI semiconductors”, Appl. Phys. Lett., 100, 241903 (2012). Full text.pdf

[76] BOOK CHAPTER: G. Pilania, H. Zhu and R. Ramprasad, “Applications of modern density functional theory to surfaces and interfaces”, in A Matter of Density: Exploring the Electron Density Concept in the Chemical, Biological, and Materials Sciences (Ed. N. Sukumar), Wiley (2012). Full text.pdf

[75] H. Zhu, C. Tang, L. R. C. Fonseca, and R. Ramprasad, “Recent progress in ab initio simulations of hafnia-based gate stacks”, J. Mater. Sci., 47, 7399 (2012). Full text.pdf

[74] S. K. Yadav, R. Ramprasad, A. Misra,, and X.-Y. Liu, “First-prnciples study of shear behavior of Al, TiN, and coherent Al/TiN interfaces”, J. Appl. Phys., 111, 083505 (2012). Full text.pdf

[73] G. Pilania and R. Ramprasad, “Dielectric permittivity of ultrathin PbTiO3 nanowires from first principles”, J. Mater. Sci., 47, 7580 (2012). Full text.pdf

[72] M. Ribeiro, Jr., L. R. C. Fonseca, T. Sadowski, and R. Ramprasad, “Ab initio calculation of the CdSe/CdTe heterojunction band offset using the local-density approximation-1/2 technique with spin-orbit corrections”, J Appl. Phys. 111, 073708 (2012). Full text.pdf

[71] R. Ramprasad, H. Zhu, P. Rinke, and M. Scheffler, “New perspective on formation energies and energy levels of point defects in non-metals”, Phys Rev. Lett. 108, 066404 (2012). Full text.pdf

#### 2011

[70] D. Vijayashankar, H. Zhu, S. Garg, R. Teki, R. Ramprasad, M. W. Lane, and G. Ramanath, “Atomistic mechanisms of moisture-induced fracture at copper-silica interfaces”, Appl. Phys. Lett., 99, 133103(2011). Full text.pdf

[69] H. Zhu and R. Ramprasad, “The stability and work function of TaCxN1-x alloy surfaces”, J. Appl. Phys., 109, 083719 (2011). Full text.pdf

[68] P. Shimpi, S. K. Yadav, R. Ramprasad, and P.-X. Gao, “Conversion of [0001] Textured ZnO Nanofilm into [010] Directed Nanowires Driven by CO Adsorption: In Situ Carbothermal Synthesis and Complementary First Principles Thermodynamics Simulations”, J. Phys. Chem. C, 115, 7372 (2011). Full text.pdf

[67] Y. Zhong, H. Zhu, L. L. Shaw and R. Ramprasad, “The equilibrium morphology of WC particles – A combined ab initio and experimental study”, Acta Mater., 59, 3748 (2011). Full text.pdf

[66] H. Zhu and R. Ramprasad, “Effective work function of metals interfaced with dielectrics: A first-principles study of the Pt-HfO2 interface”, Phys. Rev. B, 83, 081416(R) (2011). Full text.pdf

[65] C. C. Wang and R. Ramprasad, “Dielectric Properties of organosilicons from first principles”, J. Mater. Sci., 46, 90 (2011). Full text.pdf

#### 2010

[64] H. Zhu, C. Tang and R. Ramprasad, “Phase equilibria at Si-HfO2 and Pt-HfO2 interfaces from first principles thermodynamics”, Phys. Rev. B, 82, 235413 (2010). Full text.pdf

[63] Y. Zhong, H. Zhu, L. L. Shaw, and R. Ramprasad, “Ab Initio Computational Studies of Mg Vacancy Diffusion in Doped MgB2 Aimed at Hydriding Kinetics Enhancement of the LiBH4 + MgH2 System”,J. Phys. Chem. C, 114, 21801 (2010). Full text.pdf

[62] G. Pilania and R. Ramprasad, “Complex Polarization Ordering in PbTiO3 Nanowires: A First Principles Computational Study”, Phys. Rev. B, 82, 155442 (2010). Full text.pdf

[61] G. Pilania and R. Ramprasad, “Adsorption of atomic oxygen on cubic PbTiO3 and LaMnO3 (001) surfaces: A density functional theory study”, Surf. Sci., 604, 1889 (2010). Full text.pdf

[60] A. A. Huzayyin, S. A. Boggs, R. Ramprasad, “Density functional analysis of chemical impurities in dielectric polyethylene”, IEEE Trans. Dielectrics and Electrical Insulation, 17, 926 (2010). Full text.pdf

[59] A. A. Huzayyin, S. A. Boggs, R. Ramprasad, “Quantum mechanical studies of carbonyl impurities in dielectric polyethylene”, IEEE Trans. Dielectrics and Electrical Insulation, 17, 920 (2010). Full text.pdf

[58] T. Sadowski and R. Ramprasad, “First Principles Computational Study of Wurtzite CdTe Nanowires“, J. Mater. Sci., 45, 5463 (2010). Full text.pdf

[57] L. Dong, S. K. Yadav, R. Ramprasad, and S. P. Alpay, “Band gap tuning in GaN through equibiaxial in-plane strains”, Appl. Phys. Lett., 96, 202106 (2010). Full text.pdf

[56] S. K. Yadav, T. Sadowski and R. Ramprasad, “Density functional theory study of ZnX (X=O, S, Se, Te) under uniaxial strain”, Phys. Rev. B, 81, 144120 (2010). Full text.pdf

[55] C. Tang, and R. Ramprasad, “Point defect chemistry in amorphous HfO2: Density functional theory calculations”, Phys. Rev. B, 81, 161201(R) (2010). Full text.pdf

[54] T. Sadowski, and R. Ramprasad, “Ab Initio Thermodynamic Model to Assess Stability of Heterostructure Nanocrystals”, Appl. Phys. Lett., 96, 101906 (2010). Full text.pdf

[53] J. D. Doll, G. Pilania, R. Ramprasad and F. Papadimitrakopoulos, “Oxygen-Assisted Unidirectional Growth of CdSe Nanorods Using a Low-Temperature Redox Process”, Nano Lett., 10 (2), 680 (2010). Full text

[52] T. Sadowski, and R. Ramprasad, “Core/Shell CdSe/CdTe Heterostructure Nanowires Under Axial Strain”, J. Phys. Chem. C, 114, 1173 (2010). Full text.pdf

[51] M. E. Stournara and R. Ramprasad, “A first principles investigatioin of isotactic polypropylene”, J. Mater. Sci. 45, 443 (2010). Full text.pdf

[50] BOOK CHAPTER: R. Ramprasad, N. Shi and C. Tang, “Modeling the physics and chemistry of interfaces in nanodielectrics”, in Dielectric Polymer Nanocomposites (Ed. J. K. Nelson), Springer (2010). Full text.pdf

#### 2007-2009

[49] A. Huzayyin, S. Boogs, and R. Ramprasad, “Computational Quantum Mechanics-Based Study of Conduction in Iodine Doped Polyethylene.pdf” , Annual Report Conference on ELectrical Insulation and Dielectric Phenomena, 138 (2009). Full text.pdf

[48] H. Zhu, M. Aindow and R. Ramprasad, “Stability and work function of TiCxN1−x alloy surfaces: Density functional theory calculations”, Phys. Rev. B, 80, 201406(R) (2009). Full text.pdf

[47] G. Pilania, S. P. Alpay and R. Ramprasad, “Ab initio study of ferroelectricity in BaTiO3 nanowires”, Phys. Rev. B, 80, 014113 (2009). Full text.pdf

[46] G. Pilania, D. Q. Tan, Y. Cao, V. S. Venkataramani, Q. Chen and R. Ramprasad, “Ab initio study of antiferroelectric PbZrO3 (001) surfaces”, J. Mater. Sci., 44, 5249 (2009). Full text.pdf

[45] G. Pilania, T. Sadowski and R. Ramprasad, “Oxygen adsorption on CdSe Surfaces: A case study of asymmetric anisotropic growth through Ab initio computations”, J. Phys. Chem. C, 113(5), 1863 (2009). Full text.pdf

[44] K. Zhou, S. A. Boggs, R. Ramprasad, M. Aindow, C. Erkey and S. P. Alpay, “Dielectric response and tunability of a dielectric-paraeletric composite”, Appl. Phys. Lett., 93, 102908 (2008). Full text.pdf

[43] C. Tang and R. Ramprasad, “Oxygen defect accumulation at Si:HfO2 interfaces”, Appl. Phys. Lett., 92, 182908 (2008). Full text.pdf

[42] C. Tang and R. Ramprasad, “A study of Hf vacancies at Si:HfO2 heterojunctions”, Appl. Phys. Lett., 92, 152911 (2008). Full text.pdf

[41] N. Shi and R. Ramprasad, “Local properties at interfaces in nanodielectrics: An ab initio computational study”, IEEE Trans. Dielectrics and Electrical Insulation, 15, 170 (2008). Full text.pdf

[40] N. Shi and R. Ramprasad, “Local dielectric permittivity of HfO2 based slabs and stacks: A first principles study”, Appl. Phys. Lett., 91, 242906 (2007). Full text.pdf

[39] S. Agarwal, M. S. Raghuveer, R. Ramprasad, and G. Ramanath, “Multishell carrier transport in multiwalled carbon nanotube thin films”, IEEE Transactions on Nanotechnology, 6, 722 (2007). Full text.pdf

[38] J. Ho, R. Ramprasad, and S. Boggs, “Effect of UV treatment on the dielectric strength of BOPP films”, IEEE Transactions on Dielectrics and Electrical Insulation, 14, 1295 (2007). Full text.pdf

[37] T. Sadowski and R. Ramprasad, “Stability and electronic structure of CdSe nanorods from first principles”, Phys. Rev. B, 76, 235310 (2007). Full text.pdf

[36] C. Tang, B. R. Tuttle and R. Ramprasad, “Diffusion of O vacancies near Si:HfO2 interfaces: an ab initio investigation”, Phys. Rev. B, 76, 073306 (2007). Full text.pdf

[35] C. Tang and R. Ramprasad, “Oxygen pressure dependence of HfO2 stoichiometry: An ab initio investigation”, Appl. Phys. Lett., 91, 022904 (2007). Full text.pdf

[34] B. R. Tuttle, C. Tang and R. Ramprasad, “First-principles study of the valence band offset between silicon and hafnia”, Phys. Rev. B, 75, 235324 (2007). Full text.pdf

[33] C. Tang and R. Ramprasad, “Ab initio study of O interstitial diffusion near Si:HfO2 interfaces”, Phys. Rev. B 75, 241302(R) (2007). Full text.pdf

[32] N. Shi and R. Ramprasad, “The intrinsic dielectric properties of phthalocyanine crystals: An ab initio investigation”, Phys. Rev. B, 75, 155429 (2007). Full text.pdf

[31] N. Shi and R. Ramprasad, “Dielectric propertis of nanoscale multi-component system: A first principles computational study”, J. Computer-Aided Materials Design, 14, 133 (2007). Full text.pdf

[30] M. Yu, G. Fernando, R. Li, F. Papadimitrakopoulos, N. Shi and R. Ramprasad, “Discrete size series of CdSe quantum dots: A combined computational and experimental investigation”, J. Computer-Aided Materials Design, 14, 167 (2007). Full text.pdf

#### 2004-2006

[29] M. Yu, G. Fernando, R. Li, F. Papadimitrakopoulos, N. Shi and R. Ramprasad, “First principles study of CdSe quantum dots: Stability, surface unsaturations, and experimental validation”, Appl. Phys. Lett., 88, 231910 (2006). Full text.pdf

[28] N. Shi and R. Ramprasad, “Dielectric properties of Cu-phthalocyanine systems from first principles”, Appl. Phys. Lett., 89, 102904 (2006). Full text.pdf

[27] R. Ramprasad and C. Tang, “Circuit elements at optical frequencies from first principles: A synthesis of electronic structure and circuit theories”, J. Appl. Phys., 100, 034305 (2006). Full text.pdf

[26] N. Shi and R. Ramprasad,”Atomic-scale dielectric permittivity profiles in slabs and multilayers”, Phys. Rev. B., 74, 045318 (2006). Full text.pdf

[25] R. Ramprasad and N. Shi, “Polarizability of phthalocyanine based molecular systems: A first-principles electronic structure study”, Appl. Phys. Lett., 88, 222903 (2006). Full text.pdf

[24] N. Shi and R. Ramprasad, “Dielectric properties of ultrathin SiO2 slabs”, Appl. Phys. Lett., 87, 262102 (2005). Full text.pdf

[23] R. Ramprasad and N. Shi, “Scalability of phononic crystal heterostructures”, Appl. Phys. Lett., 87, 111101 (2005). Full text.pdf

[22] R. Ramprasad and N. Shi, “Dielectric properties of nanoscale HfO2 slabs”, Phys. Rev. B., 72, 052107 (2005). Full text.pdf

[21] R. Ramprasad , P. Zurcher, M. Petras, M. Miller and P. Renaud, “Magnetic properties of metallic ferromagnetic nanoparticle composites”, J. Appl. Phys., 96, 519 (2004). Full text.pdf

[20] R. Ramprasad, “First principles study of migration of oxygen vacancies in Ta2O5.pdf”, J. Appl. Phys., 95, 954 (2004). Full text.pdf

#### 2000-2003

[19] R. Ramprasad, “Phenomenological theory to model leakage currents in metal-insulator-metal capacitor systems”, Physica Status Solidi, 239, 59 (2003). Full text.pdf

[18] R. Ramprasad, “First principles study of oxygen vacancy induced defect levels in bulk Ta2O5.pdf”, J. Appl. Phys., 94, 5609 (2003). Full text.pdf

[17] R. Ramprasad, M. Sadd, D. Roberts, T. Remmel, M. Raymond, E. Luckowski, S. Kalpat, C. Barron, and M. Miler, “Oxygen vacancy defects in bulk tantalum pentoxide: a density functional study”, Microelectronics Eng., 69, 190 (2003). Full text.pdf

[16] R. Ramprasad, “First principles energy and stress fields in defected materials”, J. Phys.: Condes. Matter, 14, 5497 (2002). Full text.pdf

[15] R. Ramprasad, P. Zurcher,M. Petras, M. Miller and P. Renaud, “Fundamental limits of soft magnetic particle composites for high frequency applications”, Phys. Stat. Sol.(b), 233, 31 (2002). Full text.pdf

[14] Paul von Allmen, R. Ramprasad and L. R. C. Fonseca, “Calculating the field emission current from a carbon nanotube”, Phys. Stat. Sol.(b), 226, 107 (2001). Full text.pdf

[13] Victor Mama, L. R. C. Fonseca, A. Pavani Filho, O. R. Monteiro, R. Ramprasad and P. von Allmen, “Porous field emission devices based on polyimide membranes using diode and triode configurations”, J. of Vac. Sci. Technol. B, 19, 537 (2001). Full text.pdf

[12] R. Ramprasad, L. R. C. Fonseca and Paul von Allmen, “Calculation of the field emission current from a jellium surface using the Bardeen transfer hamiltonian method”, Phys. Rev. B., 62, 5216 (2000). Full text.pdf

[11] L. R. C. Fonseca, Paul von Allmen and R. Ramprasad, “Numerical simulation of the tunneling current and balistic electron effects in field emission devices”, J. Appl. Phys., 87, 2533 (2000). Full text.pdf

#### 1993-1999

[10] R. Ramprasad, Paul von Allmen and L. R. C. Fonseca, “Contributions to the work function: a density functional study of adsorbates at graphene ribbon edges”, Phys. Rev. B, 60, 6023 (1999). Full text.pdf

[9] D. Liao, K. M. Glassford, R. Ramprasad and J. B. Adams, “DFT-LDA study of NO adsorption on Rh(110) surfaces”, Surf. Sci., 415, 11 (1998). Full text.pdf

[8] W. F. Schneider, K. C. Hass, R. Ramprasad and J.B. Adams, “Density functional Theory study of transformations of nitrogen oxides catalyzed by Cu-exchanged zeolites”, J. Phys. Chem. B., 102(19), 3692 (1998). Full text.pdf

[7] R. Ramprasad, K. C. Hass, W. F. Schneider, J.B. Adams, “Cu-dinitrosyl species in zeolites: a density functional molecular cluster study”, J. Phys. Chem. B., 101, 6903 (1997). Full text.pdf

[6] W. F. Schneider, K. C. Hass, R. Ramprasad, J.B. Adams, “First -principles analysis of elementary steps in the catalytic decomposition of NO by Cu-exchanged zeolites”, J. Phys. Chem. B, 101, 4353 (1997). Full text.pdf

[5] R. Ramprasad, W. F. Schneider, K. C. Hass and J.B. Adams, “A theoretical study of CO and NO vibrational frquencies in Cu-water clusters and implications for Cu-exchanged zeolites”, J. Phys. Chem. B, 101, 1940 (1997). Full text.pdf

[4] R. Ramprasad, K. M. Glassford, J. B. Adams and R. I. Masel, “CO on Pd(110): Determination of the optimal adsorption site”, Surf. Sci., 360, 31 (1996). Full text.pdf

[3] W. F. Schneider, K. C. Hass, R. Ramprasad and J.B. Adams, “Cluster models of Cu binding and CO and NO adsorption in Cu-exchanged zeolites”, J. Phys. Chem. B, 100, 6032 (1996). Full text.pdf

[2] J.B. Adams, A. Rockett, J. Kieffer, W. Xu, M.Nomura, K. A. Kilian, D. F. Richards and R. Ramprasad, “Atomic-level computer simulation”, J. Nucl. Mater., 216, 265 (1994).

[1] R. Ramprasad and R. G. Hoagland, “Thermodynamic properties of small zinc clusters based on atomistic simulations”, Modeling Simul. Mater. Sci. Eng. , 1, 189 (1993). Full text.pdf

## Patents:

[4] R. Ramprasad, M. Petras, and C. T. Tsai, “Applications of high impedance surfaces” [US 7136028; issued in Nov. 14, 2006]

[3] R. Ramprasad, M. Petras, and C. T. Tsai “Frequency selective high impedance surface” [US 7136029; issued in Nov. 14, 2006]

[2] P. Renaud and R. Ramprasad, “Layered magnetic material design for high frequency inductor applications” [EP 1536433; issued in June 1, 2005]

[1] R. Ramprasad and M. Petras, “Electromagnetic bandgap microwave filters” [US 6943650 B2; issued in Sep. 13, 2005]

# Sungmee Park

# Youjiang Wang

### Contact Information

- Office:
- MRDC-1 Room 4507
- Phone:
- 404.894.7551
- Fax:
- 404.894.8780

Dr. Youjiang Wang, a Professor of Polymer, Textile & Fiber Engineering, joined Georgia Tech faculty in 1989. His research interests include mechanics of composites, yarns, fabrics, and geotextiles; manufacturing processes and characterization of fibers, textiles and textile structural composites; and fiber recycling. Dr. Wang is a registered Professional Engineer in the State of Georgia, a Fellow of ASME and the Textile Institute, and a member of the Fiber Society.

Y. Wang, H.C. Wu and V.C. Li, "Concrete Reinforcement with Recycled Fibers ", *Journal of Materials in Civil Engineering*, Vol. 12, No. 4, 2000, 314-319.

Y. Wang, "A Method for Tensile Test of Geotextiles with Confining Pressure", *Journal of Industrial Textiles*, Vol. 30, No. 4, 2001.

Y. Wang, “Mechanical Properties of Stitched Multiaxial Fabric Reinforced Composites From Manual Layup Process”, *Applied Composite Materials*, Vol. 9, No. 2, 2002, 81-97.

Qiu, Y., Wang, Y., Laton, M., and Mi, J. Z., "Analysis of Energy Dissipation in Twisted Fiber Bundles under Cyclic Tensile Loading",*Textile Research Journal*, Vol. 72, No. 7, 2002, 585-593.

X. Shao, Y. Qiu, and Y. Wang, “Theoretical Modeling of the Tensile Behavior of Low-twist Staple Yarns: Part I- Theoretical Model; Part II- Theoretical and Experimental Results”, *Journal of the Textile Institute*, Vol. 96, No. 2, 2005, 61-76.

# Wenshan Cai

### Contact Information

- Office:
- Pettit MiRC Bldg., Rm 213
- Phone:
- 404-894-8911
- Fax:
- 404-894-0560

- Email Wenshan Cai
- Visit website
- Joint Appointment:

Dr. Cai is an Associate Professor in Materials Science and Engineering, with a joint appointment in Electrical and Computer Engineering. Prior to joining Georgia Tech in January 2012, he was a postdoctoral fellow in the Geballe Laboratory for Advanced Materials at Stanford University. His scientific research is in the area of nanophotonic materials and devices, in which he has made a major impact on the evolving field of plasmonics and metamaterials.

Wenshan Cai and V. M. Shalaev, *Optical Metamaterials: Fundamentals and Applications*, ISBN: 978-1-4419-1150-6, Springer, New York, 2010.

S. Lan, L. Kang, D. T. Schoen, S. P. Rodrigues, Y. Cui, M. L. Brongersma, and Wenshan Cai, “Backward phase-matching for nonlinear optical generation in negative-index materials,” *Nature Materials*, Vol. 14, No. 8, 807-811 (2015).

L. Kang, S. Lan, Y. Cui, S. P. Rodrigues, Y. Liu, D. H. Werner, and Wenshan Cai, “An active metamaterial platform for chiral responsive optoelectronics,” *Advanced Materials*, Vol. 27, No. 29, 4377–4383 (2015).

S. P. Rodrigues and Wenshan Cai, “Nonlinear optics: Tuning harmonics with excitons,” *Nature Nanotechnology*, Vol. 10, No. 5, 387-388 (2015).

S. P. Rodrigues, Y. Cui, S. Lan, L. Kang, and Wenshan Cai, “Metamaterials enable chiral-selective enhancement of two-photon luminescence from quantum emitters,” *Advanced Materials*, Vol. 27, No. 6, 1124-1130 (2015).

L. Kang, Y. Cui, S. Lan, S. P. Rodrigues, M. L. Brongersma, and Wenshan Cai, “Electrifying photonic metamaterials for tunable nonlinear optics,” *Nature Communications*, Vol. 5, 4680 (2014).

S. P. Rodrigues, S. Lan, L. Kang, Y. Cui, and Wenshan Cai, “Nonlinear imaging and spectroscopy of chiral metamaterials,” *Advanced Materials*, Vol. 26, No. 35, 6157-6162 (2014).

Y. Cui, L. Kang, S. Lan, S. P. Rodrigues, and Wenshan Cai, “Giant chiral optical response from a twisted-arc metamaterial,” *Nano Letters*, Vol. 14, No. 2, 1021-1025 (2014).

W. Shin, Wenshan Cai, P. B. Catrysse , G. Veronis , M. L. Brongersma , and S. Fan, “Broadband sharp 90-degree bends and T-splitters in plasmonic coaxial waveguides,” *Nano Letters*, Vol. 13, No. 10, 4753-4758 (2013).

Wenshan Cai, “Viewpoint: Metal-coated waveguide stretches wavelengths to infinity (invited),” *Physics*, Vol. 6, No. 1, DOI: 10.1103/Physics.6.1 (2013).

F. Afshinmanesh, J. S. White, Wenshan Cai, and M. L. Brongersma, “Measurement of the polarization state of light using an integrated plasmonic polarimeter,” *Nanophotonics*, Vol. 1, No. 2, 125-129 (2012).

E. C. Garnett, Wenshan Cai, J. J. Cha, F. Mahmood, S. T. Connor, M. G. Christoforo, Y. Cui, M. D. McGehee, and M. L. Brongersma, “Self-limited plasmonic welding of silver nanowire junctions,” *Nature Materials*, Vol. 11, No. 3, 241-249 (2012).

Wenshan Cai, Y. C. Jun, and M. L. Brongersma, “Electrical control of plasmonic nanodevices,” *SPIE Newsroom, *DOI: 10.1117/2.1201112.004060 (2012).

J. S. Q. Liu, R. A. Pala, F. Afshinmanesh, Wenshan Cai, and M. L. Brongersma, “A submicron plasmonic dichroic splitter,” *Nature Communications*, Vol. 2, 525 (2011).

Wenshan Cai, A. P. Vasudev, and M. L. Brongersma, “Electrically controlled nonlinear generation of light with plasmonics,” *Science*, Vol. 333, No. 6050, 1720-1723 (2011).

Wenshan Cai and V. M. Shalaev, “Into the visible,” *Physics World*, Vol. 24, No. 7, 30-34 (2011).

I-K. Ding, J. Zhu, Wenshan Cai, S.-J. Moon, N. Cai, P. Wang, S. M. Zakeeruddin, M. Grätzel, M. L. Brongersma, Y. Cui, and M. D. McGehee, “Plasmonic dye-sensitized solar cells,” *Advanced Energy Materials*, Vol. 1, No. 1, 52-57 (2011).

Wenshan Cai, W. Shin, S. Fan, and M. L. Brongersma, “Elements for plasmonic nanocircuits with three-dimensional slot waveguides,” *Advanced Materials*, Vol. 22, No. 45, 5120-5124 (2010).

Wenshan Cai and M. L. Brongersma, “Plasmonics gets transformed,” *Nature Nanotechnology*, Vol. 5, No. 7, 485-486 (2010).

R. D. Kekatpure, E. S. Barnard, Wenshan Cai, and M. L. Brongersma, “Phase-coupled plasmon-induced transparency,” *Physical Review Letters*, Vol. 104, 243902 (2010).

J. A. Schuller, E. S. Barnard, Wenshan Cai, Y. C. Jun, J. S. White, and M. L. Brongersma, “Plasmonics for extreme light concentration and manipulation,” *Nature Materials*, Vol. 9, No. 3, 193-204 (2010).

L. Cao, P. Fan, A. P. Vasudev, J. S. White, Z. Yu, Wenshan Cai, J. A. Schuller, S. Fan, and M. L. Brongersma, “Semiconductor nanowire optical antenna solar absorbers,” *Nano Letters*, Vol. 10, No. 2, 439-445 (2010).

Wenshan Cai, J. S. White, M. L. Brongersma, “Compact, high-speed and power-efficient electrooptic plasmonic modulators,” *Nano Letters*, Vol. 9, No. 12, 4403-4411 (2009).

A. V. Kildishev, Wenshan Cai, U. K. Chettiar, and V. M. Shalaev, “Transformation optics: approaching broadband electromagnetic cloaking,” *New Journal of Physics*, Vol. 10, 115029 (2008).

U. K. Chettiar, S. Xiao, A. V. Kildishev, Wenshan Cai, H.-K. Yuan, V. P. Drachev, and V. M. Shalaev, “Optical metamagnetism and negative-index metamaterials,” *MRS Bulletin*, Vol. 33, No. 10, 921-926 (2008).

Wenshan Cai, U. K. Chettiar, A. V. Kildishev, and V. M. Shalaev, “Designs for optical cloaking with high-order transformations,” *Optics Express*, Vol. 16, No. 8, 5444-5452 (2008).

V. P. Drachev, U. K. Chettiar, A. V. Kildishev, H.-K. Yuan, Wenshan Cai, and V. M. Shalaev, “The Ag dielectric function in plasmonic metamaterials,” *Optics Express*, Vol. 16, No. 2, 1186-1195 (2008).

Wenshan Cai, U. K. Chettiar, A. V. Kildishev, V. M. Shalaev, and G. M. Milton, “Nonmagnetic cloak with minimized scattering,” *Applied Physics Letters*, Vol. 91, 111105 (2007).

U. K. Chettiar, A. V. Kildishev, H.-K. Yuan, Wenshan Cai, S. Xiao, V. P. Drachev, and V. M. Shalaev, “Dual-band negative index metamaterial: double-negative at 813 nm and single-negative at 772 nm,” *Optics Letters*, Vol. 32, No. 12, 1671-1673 (2007).

Wenshan Cai, U. K. Chettiar, A. V. Kildishev, and V. M. Shalaev, “Optical cloaking with metamaterials,” *Nature Photonics*, Vol. 1, No. 4, 224-227 (2007).

Wenshan Cai, U. K. Chettiar, H.-K. Yuan, V. C. de Silva, A. V. Kildishev, V. P. Drachev, and V. M. Shalaev, “Metamagnetics with rainbow colors,” *Optics Express*, Vol. 15, No. 6, 3333-3341 (2007).

H.-K. Yuan, U. K. Chettiar, Wenshan Cai, A. V. Kildishev, A. Boltasseva, V. P. Drachev, and V. M. Shalaev, “A negative permeability material at red light,” *Optics Express*, Vol. 15, No. 3, 1076-1083 (2007).

A. V. Kildishev, Wenshan Cai, U. K. Chettiar, H.-K. Yuan, A. K. Sarychev, V. P. Drachev, and V. M. Shalaev, “Negative refractive index in optics of metal-dielectric composites,” *Journal of the Optical Society of America B*, Vol. 23, No. 3, 423-433 (2006).

V. P. Drachev, Wenshan Cai, U. K. Chettiar, H.-K. Yuan, A. K. Sarychev, A. V. Kildishev, G. Klimeck, and V. M. Shalaev, “Experimental verification of an optical negative-index material,” *Laser Physics Letters*, Vol. 3, No. 1, 49-55 (2006).

Wenshan Cai, D. A. Genov and V. M. Shalaev, “Superlens based on metal-dielectric composites,” *Physical Review B*, Vol. 72, 193101 (2005).

V. M. Shalaev, Wenshan Cai, U. K. Chettiar, H.-K. Yuan, A. K. Sarychev, V. P. Drachev, and A. V. Kildishev, “Negative index of refraction in optical metamaterials,” *Optics Letters*, Vol. 30, No. 24, 3356-3358 (2005).

# Mary Lynn Realff

**Dr. Mary Lynn Realff** is an Associate Professor of Materials Science and Engineering at Georgia Institute of Technology (Georgia Tech). She received her BS Textile Engineering from Georgia Tech and her PhD in Mechanical Engineering and Polymer Science & Engineering from the Massachusetts Institute of Technology (MIT). At Georgia Tech, she teaches graduate and undergraduate courses in the mechanics of textile structures and polymer science areas. Dr. Realff has made a significant contribution to the understanding of the mechanical behavior of woven fabrics.

### Realff

# Thomas H. Sanders, Jr.

Dr. Sanders joined the faculty at Georgia Tech after serving 5 years as a Materials Science and Engineering faculty member at Purdue University. He has worked as a Research Scientist at Alcoa Technical Center (1974-78) and the Mechanical Properties Research Laboratory at Georgia Tech (1979-1980).

# Robert Speyer

Dr. Speyer joined the MSE faculty in August, 1992 after serving on the faculty at the New York State College of Ceramics at Alfred University for six years. He has written one book (*Thermal Analysis of Materials*), with another one on the way, published over 125 refereed papers and has given over 150 technical presentations. His present research group consists of seven graduate students and one Ph.D-level scientist. Dr.

### Speyer

**Boron Carbide Armor**

Boron carbide is of great importance to the military for lightweight personal armor, and has saved countless American lives in both the Iraq and Afghanistan conflicts. The armor plates used for this application are hot-pressed, preferred by the fact that ballistic performance is strongly related to a close approach to theoretical density, and the belief that B4C, as other refractory covalent ceramics, does not sinter well.

Research by Prof. Speyer and his students over the past five years have shown this belief to be false. Using a specially-built differential dilatometer capable of heating to well over 2500°C, in-situ measurements of contraction, CTE, weight loss, and particle size have permitted elucidation of the concurrent particle coarsening processes which attenuate the driving forces for sintering. This fundamental understanding permitted use of selected flowing atmospheres at specific temperatures, and a multi-step thermal schedule, which circumvents these coarsening processes, resulting in fired densities comparable to those obtained with hot pressing.

Beyond the economies associated with pressureless sintering, the great advantage of this development is the ability to cast and sinter dense parts of complex shape. The U.S. Army Soldier Systems Center in Natick MA, as well as the Army Research Slip cast B4C green body thigh protection plate. Laboratory in Aberdeen MD have shown a great interest in this technology for their next-generation body armor, which is of a more contoured shape that cannot be formed by gang-hot pressing, as well as helmets and other body-part protection systems. More recently, pressureless-sintered specimens have been post-hot isostatically pressed to 100% of theoretical density, giving it a higher density and Vicker's hardness than commercially hot-pressed B4C, yet complex shapes can still be formed and retained. Slip casting and injection molding technologies have been developed in Dr. Speyer's laboratory to form B4C helmets and shin/thigh plates.

DARPA is funding Dr. Speyer's laboratory to develop pressureless sintering methods for nano-scale powders. [H. Lee, W. S. Hackenberger, and R. F. Speyer, J. Am. Ceram. Soc., 85 [8] 2131-2133 (2002), H. Lee and R. F. Speyer, J. Am. Ceram. Soc., 86 [9] 1468-1473 (2003), N. Cho, Z. Bao, and R. F. Speyer, J. Mat. Res., 20 [8] 2110 -16 (2005).]

Prior to the consolidation of the Ceramic, Metallurgical, and Polymer disciplines into Materials Science and Engineering, each undergraduate program entrusted classic texts to cover much of their curriculum—e.g. Kingery, Bowman, and Uhlmann's Introduction to Ceramics for Ceramists, Reed-Hill's Physical Metallurgy Principles for Metallurgists, and Rodriguiz's Principles of Polymer Systems for Polymer Scientists. To date, there is no textbook which evenly covers the combined undergraduate discipline of Materials Engineering, beyond the introductory level (e.g. books by Callister and Shackleford, which were generally written with non-materials majors as their primary audience). Materials Engineering is written with the care and patience to be the book of our discipline. This book will be important in a number of respects. Many of our prominent textbooks are out of, or going out of print, and are not being replaced by other books covering our core topics. Books that remain in print, by and large still follow the tracks of the three disciplines, imposing redundancy in presented concepts to MSE courses which follow them. With a merged curriculum, a variety of topics must be omitted to fit a four year program, which encouraged by the available textbooks, leads to choppy coverage. Materials Engineering carefully condenses and interrelates topics, so that from its efficient coverage, a breadth of topics remain well -treated as a logically-developing story. This, in turn, clears room in a curriculum for classes dealing with the cutting edge (nano and bio-materials), while a foundation based on the classical wisdom of our discipline is retained. These goals are facilitated by clear and vivid artwork, which imbue clarity with fewer words, decorating well-written chapters. The book would serve two purposes in an undergraduate curriculum. The first 5-6 chapters follow the perfection-to -imperfection progression popularly used in introductory materials texts, but in greater depth. These chapters would cover fewer topics than in the non-major course, but in great enough detail that they would not need to be repeated in courses later in the undergraduate program, in turn facilitating course consolidation. Chapters 7 nucleationthrough 11 are individually long chapters, each of which cover the major content of individual courses in the undergraduate program. This book will thus decrease the number of textbooks imposed on student budgets, and provide a friendly, unified and interconnected treatment of these topics as students work their way through the curriculum. It is expected that the book will be ready in about three years, and will have a significant impact on the Materials community.

**Bridgman Crystal Growth**

Dr. Speyer's group has designed and built two Bridgman single-crystal growth furnaces for TRS Ceramics for the fabrication of PMN single-crystal actuators. These actuators display ten times the displacement for a given voltage as compared to polycrystalline ceramics of the same composition. The system has sixteen independently controlled heating zones, permitting the implementation of exotic temperature gradients along the crucible, which is lowered and rotated using high-precision stepper motors. Fifty seven thermocouples are used for furnace feedback control and monitoring, including two thermocouples on the rotating stand in direct crucible contact, connected through rotary mercury contacts. The system is designed to pull crystals either by mechanical lowering (over a period of two weeks) or through morphing of the temperature profile. The software developed by Dr. Speyer has permitted a wide variety of optimization experiments to be undertaken. Based on development with these systems, TRS has been able to zone-melt single -crystal actuators so that large boules of uniform composition and hence properties may be formed. Dr. Speyer’s group has since designed a new Bridgman furnace for TRS which has a 12 mm melt zone, which will further advance the perfection and yield of these single crystals.

**Thermal Analysis of Materials Textbook**

This text/reference book is in its second printing, and is an essential text for the new owners of thermoanalytical instrumentation. The book bases its treatment on elementary physical chemistry, heat transfer, materials properties, and device engineering. It stands apart from other books in the field since it develops a fundamental intuition into the nuances of such instrumentation, rather than an serving as an enumeration of literature citations. The book starts with the basic concepts of heat flow, temperature measurement, furnace design, feedback control logic and electronics. The longest, and most detailed chapter follows on differential thermal analysis. It dispels much confusion about differential thermal analysis versus differential scanning calorimetry, and details the experimental methodology required to generate reproducible transformation temperatures, as well as thermodynamic and kinetic data purged of instrumental effects. The manipulation of data chapter shows how programming languages can be used to numerically differentiate, integrate, etc., thermoanalytical (and other) data. Chapters on thermogravimetry and advanced applications show how thermoanalytical data can be fit to phenomenological models to deconvolute superimposed reactions, and measure phase equilibria in multicomponent systems. The dilatometry/interferometry chapter develops topics for the most industrially relevant thermoanalytical instruments, used for thermal expansion matching of various components of a high-temperature system. The pyrometry and thermal conductivity chapters detail the radiative properties of materials at very high temperatures, and how this can be exploited for contactless temperature measurement. This treatment also fills an important gap in undergraduate engineering education, in which a great majority of undergraduate students study heat transfer calculations, but are less informed on how to perform heat transfer measurements, e.g. determining thermal conductivity, thermal diffusivity, and radiant emittance. [R. F. Speyer, Thermal Analysis of Materials, Marcel Dekker, Inc., New York, 1994.]**Radiant Efficiency of Gas Radiant Emitters**

The articles which comprise this work describe the development of a one-of-a-kind evaluation facility, which was used to elucidate the necessary features of high efficiency gas radiant burners. These burners act as gas light bulbs—a fuel air mixture ignites just-downstream of a porous ceramic or refractory metal membrane, convecting heat to the solid surface which in turn radiates to a load. Using a fused silica capillary on a computer-controlled mobile stage feeding a quadrapole mass spectrometer, the flow rates and mixtures which encouraged flame liftoff could be clearly determined. Using a spectral radiometer and a numerical optimization routine, the temperatures and emittances of radiating surfaces could be accurately determined. By comparing the spectral emittance of CO2 combustion products and solid surfaces, the temperature differences between burner and exiting gas were determined, and used to explain the differences in efficiencies of a variety of commercial emitters. The role of flame support layers was divulged using specially-built burners with variable fraction closed areas. By comparing to heat transfer models, it was shown that these layers functioned to extract additional heat of combustion from exhaust gases, and increased efficiency up to the point where they excessively blocked direct radiation from the burner surface to the load. These papers displayed some excellent science, which at the same time has had direct and significant impact on the radiant burner industry, affecting emitter design and market share. [R. F. Speyer, W. Lin, and G. Agarwal, Experimental Heat Transfer, 8 [1] (1995), 9 213-245 (1996), 9 247-255 (1996).]

**Rate Controlled Sintering**

The concept of rate controlled sintering (RCS) was originally conceived by Palmour; furnace power is feedback controlled based on the sintering shrinkage rate of a powder compact. The significance of Dr. Speyer's work was in the development of instrumentation and software which purged experimental results of instrumental anomalies, so that the true merit of RCS could be proven. A purely radiant heating environment was used so that a much wider range of RCS schedules were possible. Dilation probe-induced specimen creep, residual sintering at the end of RCS, and thermocouple/ specimen temperature differences were eliminated by novel instrument design. Firing schedules to exacting sintered densities could be accomplished by in-situ software corrections for specimen dilation during sintering. Using pure ZnO as example, RCS was shown to form superior microstructures (minimum grain size and intragranular pore frequency) by following the most efficient thermal schedule required to achieve a desired level of densification—minimizing the time and thermal energy required for grain boundary movement. [G. Agarwal and R. F. Speyer, J. Mat. Res, 11 [3] 671-679 (1996).]

**Three-Dimensional Rendering of Ternary Phase Equilibria**

A software package was developed which generates a 3-dimensional ternary phase diagram representing liquidus, sub-liquidus, and solidus surfaces of the calcia-alumina-silica system, and allows user manipulation of the diagram to any selected viewpoint. A specific composition on the Gibbs triangle may be user selected, from which a rendering of the appropriate surfaces in the 3-dimensional object are rendered, as well as a user-interactive isoplethal study for that composition. A further feature is a movie-like continuously-changing rendering of isothermal sections with decreasing temperature. Both isoplethal studies and isothermal sections are user-interactive through the mouse position, generating compositions of phases and relative proportions at selected overall compositions and temperatures. The software functions as a powerful teaching tool in the visualization and understanding of ternary phase equilibria. When a description of the software was published in the American Ceramic Society Bulletin, over fifty requests for the software were immediately requested and provided. [R. F. Speyer, J. Phase Equilib., 17 [3] 186-195 (1996), Am. Ceram. Soc. Bull., 74 [11] 80-83 (1996)].**Deconvolution of Superimposed DTA/DSC Peaks**

Deconvolution of superimposed x-ray diffraction peaks is an established and valuable procedure. In this paper, Dr. Speyer developed the mathematical models for fusion and decomposition reactions so that superimposed DTA/DSC endotherms could be deconvoluted using numerical optimization methods. In so doing, hidden onset temperatures, and the kinetic/thermodynamic parameters of parallel reactions can be elucidated using thermal analysis. [ R. F. Speyer, J. Mat. Res., 8 [3] 675-679 (1993).]

**Fusion Paths of Complex Glass Batches with Reaction Accelerants**

This work evaluated the reaction paths of five component glass batches (sand, soda ash, calcite, dolomite and feldspar) with reaction accelerants (e.g. NaCl). DTA traces of such batches have historically been of little use owing to their complexity. The merit of this work is the demonstrated methodology by which the individual reactions making up the trace could be elucidated using simultaneous thermal analysis (DTA and TG) of pairs, triples, etc. of batch constituents, x-ray diffraction, and deductive reasoning. The work showed the importance of dolomite in causing the first-formed liquid phase, and the local equilibria between the liquid phase and the sodium silicate phases surrounding remnant quartz. The glass industry has held this work in high regard, and is now an important procedure in their efforts to alter batch compositions to increase pull rates. [K. S. Hong and R. F. Speyer, J. Am. Ceram. Soc., 76 [3] 598-604 (1993), 76 [3] 605-608 (1993), M. E. Savard and R. F. Speyer, J. Am. Ceram. Soc., 76 [3] 671-677 (1993).]

# Zhong Lin Wang

### Contact Information

- Office:
- RBI 273A
- Phone:
- 404.894.8008
- Fax:
- 404.894.9140

**Summary of Z.L. Wang’ Achievements**

# Donggang Yao

### Contact Information

- Office:
- MRDC-1 4407
- Phone:
- 404.894.9076
- Fax:
- 404.894.9140

Dr. Donggang Yao is a Professor in the School of Materials Science and Engineering at Georgia Institute of Technology. He teaches and directs research in the broad area of polymer engineering.

- Biologically Enabled and Bioinspired Materials
- Polymers and Macromolecules
- Computational Design, Modeling, and Simulations
- Polymer microfabrication (micromolding processes)
- Sustainable composites processing
- Polymer fiber processing
- Constitutive modeling
- Manufacturing process modeling and simulation

- D. Yao, "Constitutive modeling of complex interfaces based on a differential interfacial energy function", Rheologia Acta, Published online: 07 January 2011 (2011).
- P. Dai, W. Zhang, Y. Pan, J. Chen, Y. Wang, and D. Yao, "Processing of single polymer composites with undercooled polymer melt", Composites B: Engineering, In press (2011).
- P. Nagarajan and D. Yao, "Uniform shell patterning using rubber-assisted hot embossing process - Part I: Experimental", Polymer Engineering & Science, Vol. 51, No. 3, pp. 592-600 (2011).
- P. Nagarajan and D. Yao, "Uniform shell patterning using rubber-assisted hot embossing process - Part II: Process analysis", Polymer Engineering & Science, Vol. 51, No. 3, pp. 601-608 (2011).
- R. Li, D. Yao, Q. Sun, and Y. Deng, "Fusion bonding of supercooled poly(ethylene terephthalate) between Tg and Tm”, Applied Polymer Science, Vol. 119, No. 5, pp. 3101-3112 (2011).

# David McDowell

### Contact Information

- Office:
- RBI 415
- Phone:
- 404.894.5128
- Fax:
- 404-894-0186

Regents’ Professor and Carter N. Paden, Jr. Distinguished Chair in Metals Processing, Dave McDowell joined Georgia Tech in 1983 and holds a dual appointment in the GWW School of Mechanical Engineering and the School of Materials Science and Engineering. He served as Director of the Mechanical Properties Research Laboratory from 1992-2012. In 2012 he was named Founding Director of the Institute for Materials (IMat), one of Georgia Tech’s Interdisciplinary Research Institutes charged with fostering an innovation ecosystem for research and education.

### McDowell

- Mechanics of materials and computational materials science
- Simulation-based design of materials
- Constitutive laws and multiscale modeling

1. Tschopp, M.A., Spearot, D.E., and McDowell, D.L.,“Influence of Grain Boundary Structure on Dislocation Nucleation in FCC Metals,” Dislocations in Solids, A Tribute to F.R.N. Nabarro, Ed. J.P. Hirth, Elsevier Publ., Vol. 14, 2008, pp. 43-139.

2. McDowell, D.L. and Olson, G.B., “Concurrent Design of Hierarchical Materials and Structures,” Scientific Modeling and Simulation (CMNS), Vol. 15, No. 1, 2008, p. 207.

3. McDowell, D.L., “Viscoplasticity of Heterogeneous Metallic Materials,” Materials Science and Engineering R: Reports, Vol. 62, Issue 3, 2008, pp. 67-123.

4. Derlet, P.M., Gumbsch, P., Hoagland, R., Li, J., McDowell, D.L., Van Swygenhoven, H., and Wang, J., “Atomistic simulations of dislocations in confined volumes,” MRS Bulletin., Vol. 34, No. 3, 2009, pp. 184-189.

5. Przybyla, C.P. and McDowell, D.L.,“Microstructure-Sensitive Extreme Value Probabilities for High Cycle Fatigue of Ni-Base Superalloy IN100,” International Journal of Plasticity, Vol. 26, No. 3, 2010, pp. 372-394.

6. Tucker, G.J., Zimmerman, J.A., and McDowell, D.L., “Shear Deformation Kinematics of Bicrystalline Grain Boundaries in Atomistic Simulations,” Modeling and Simulation in Materials Science and Engineering, Vol. 18, No. 1, 2010, 015002.

7. McDowell, D.L. and Dunne, F.P.E.,“Microstructure-Sensitive Computational Modeling of Fatigue Crack Formation,”International Journal of Fatigue, Special Issue on Emerging Frontiers in Fatigue, Vol. 32, No. 9, 2010, pp. 1521-1542.

8. McDowell, D.L., “A Perspective on Trends in Multiscale Plasticity,” International Journal of Plasticity, special issue in honor of David L. McDowell, Vol. 26, No. 9, 2010, pp. 1280-1309.

9. Austin, R.A. and McDowell, D.L., “A Viscoplastic Constitutive Model for Polycrystalline fcc Metals at Very High Rates of Deformation,” International of Plasticity, Vol. 27, No. 1, 2011, pp. 1-24.

10. Tucker, G.J. and McDowell, D.L., “Non-Equilibrium Grain Boundary Structure and Inelastic Deformation using Atomistic Simulations,”International Journal of Plasticity, Vol. 27, No. 6, 2011, pp. 841-857.

11. Mayeur, J.R., McDowell, D.L., and Bammann, D.J., “Dislocation-Based Micropolar Single Crystal Plasticity: Comparison of Multi- and Single-Criterion Theories,” Journal of Mechanics and Physics of Solids, Vol. 59, No. 2, 2011, pp. 398-422.

12. Xiong, L., Tucker, G.J., McDowell, D.L., and Chen, Y.,“Coarse-Grained Atomistic Simulation of Dislocations,” Journal of the Mechanics and Physics of Solids, Vol. 59, 2011, pp. 160-177.

13. McDowell, D.L., Ghosh, S., and Kalidindi, S.R.,“Representation and Computational Structure-Property Relations of Random Media,” JOM, Vol. 63, No. 3, 2011, pp. 45-51.

14. Przybyla, C.P. and McDowell, D.L., “Simulated Microstructure-Sensitive Extreme Value Probabilities for High Cycle Fatigue of Duplex Ti-6Al-4V,” International Journal of Plasticity, Special Issue in Honor or Nobutada Ohno, Vol. 27, No. 12, 2011, pp. 1871-1895.

15. Mayeur, J.R., and McDowell, D.L., “Bending of Single Crystal Thin Films as Predicted by Micropolar Crystal Plasticity,” special issue of the Int. J. Engineering Science in memorium to C. Eringen, Vol. 49, 2011, pp. 1357-1366.

16. Przybyla, C.P. and McDowell, D.L., “Microstructure-Sensitive Extreme Value Probabilities of High Cycle Fatigue for Surface vs. Subsurface Crack Formation in Duplex Ti-6Al-4V,” Acta Materialia, Vol. 60, No. 1, 2012, pp. 293-305.

17. Tucker, G.J., Zimmerman, J.A., and McDowell, D.L., “Continuum Metrics for Deformation and Microrotation from Atomistic Simulations: Application to Grain Boundaries,” special issue of the Int. J. Engineering Science in memoriam to C. Eringen, Vol. 49, 2011, pp. 1424-1434.

18. Svoboda, J., Fischer, F.D., and McDowell, D.L, “Derivation of the Phase Field Equations from the Thermodynamic Extremal Principle,” Acta Materialia, Vol. 60, No. 1, 2012, pp. 396-406.

19. Patra, A. and McDowell, D.L., “Crystal Plasticity-Based Constitutive Modeling of Irradiated bcc Structures,” Philosophical Magazine, Vol. 92, No. 7, 2012, pp. 861-887.

20. Xiong, L., Deng, Q., Tucker, G.J., McDowell, D.L., and Chen, Y., “A Concurrent Scheme for Passing Dislocations from Atomistic to Continuum Regions,” Acta Materialia, Vol. 60, No. 3, 2012, pp. 899-913.

21. Tucker, G.J., Tiwari, S., Zimmerman, J.A., and McDowell, D.L., “Investigating the Deformation of Nanocrystalline Copper with Microscale Kinematic Metrics and Molecular Dynamics,” Journal of the Mechanics and Physics of Solids, Vol. 60, No. 3, 2012, pp. 471-486.

22. Austin, R.A. and McDowell, D.L., “Parameterization of a Rate-Dependent Model of Shock-Induced Plasticity for Copper, Nickel and Aluminum,” Int. J. Plasticity, Vol.32-33, 2012, pp. 134-154.

23. Wang, W., Zhong, Y., Lu, K., Lu, L, McDowell, D.L., and Zhu, T.,”Size Effects and Strength Fluctuation in Nanoscale Plasticity,” Acta Materialia, Vol. 60, 2012, pp. 3302-3309.

24. Austin, R.A., McDowell, D.L., and Benson, D.J., “Mesoscale Simulation of Shock Wave Propagation in Discrete Ni/Al Powder Mixtures, J. Applied Physics, Vol. 111, No. 12, 2012, pp. 123511-123511-9.

25. Castelluccio, G.M. and McDowell, D.L., “Assessment of Small Fatigue Crack Growth Driving Forces in Single Crystals with and without Slip Bands, Int. Journal of Fracture, Vol. 176, No. 1, 2012, pp. 49-64.

26. Panchal, J.H., Kalidindi, S.R., and McDowell, D.L., “Key Computational Modeling Issues in ICME,” Computer-Aided Design, Vol. 45, No. 1, 2013, pp. 4–25.

27. Xiong, L., McDowell, D.L., and Chen, Y., “Nucleation and Growth of Dislocation Loops in Cu, Al and Si by a Coupled Atomistic-Continuum Method,” Scripta Materialia, Vol. 67, 2012, pp. 633-636.

28. Patra, A. and McDowell, D.L., “Continuum Modeling of Localized Deformation in Irradiated bcc Materials,” Journal of Nuclear Materials, Vol. 432, No. 1-3, 2013, pp. 414–427.

29. Tiwari, S., Tucker, G.J. and McDowell, D.L., “Simulated defect growth avalanches during elastic-plastic deformation of Nanocrystalline Cu,” Philosophical Magazine, Vol. 93, No. 5, 2013, pp. 478-498.

30. Castelluccio, G.M. and McDowell, D.L., “Effect of Annealing Twins on Crack Initiation under High Cycle Fatigue Conditions,” Journal of Materials Science, Vol. 48 no. 6, 2013, pp. 2376-2387.

31. Mayeur, J.R. and McDowell, D.L., “An Evaluation of Higher-Order Single Crystal Strength Models for Constrained Thin Films Subjected to Simple Shear,” Journal of the Mechanics and Physics of Solids, Vol. 61, No. 9, 2013, pp. 1935-1954.

32. Clayton, J.D., Hartley, C.S., and McDowell, D.L., “The Missing Term in the Decomposition of Finite Deformation,” International Journal of Plasticity, Vol. 52, 2014, pp. 51-76.

33. Salajegheh, N. and McDowell, D.L., “Microstructure-Sensitive Weighted Probability Approach for Modeling Surface to Bulk Transition of High Cycle Fatigue Failures Dominated by Primary Inclusions,” International Journal of Fatigue, Vol. 59, 2014, pp. 188-199.

34. Xiong, L., McDowell, D.L., and Chen, Y., “Sub-THz Phonon Drag on Dislocations by Coarse-grained Atomistic Simulations,” International Journal of Plasticity, Vol. 55, 2014, pp. 268–278.

35. Ellis, B.D., DiPaolo, B.P., McDowell, D.L., and Zhou, M., “Experimental investigation and multiscale modeling of Ultra-High-Performance Concrete panels subject to blast loading,” Int. J. Impact Engineering, Vol. 69, 2014, pp. 95-103.

36. Austin, R.A., McDowell, D.L., and Benson, D.J., “The deformation and mixing of several Ni/Al powders under shock wave loading: effects of initial configuration,” Modeling and Simulation in Materials Science and Engineering, Vol. 22, 2014, p. 025018.

37. Castelluccio, G.M., and McDowell, D.L., “A Mesoscale Approach for Growth of 3D Microstructurally Small Fatigue Cracks in Polycrystals,” Int. J. Damage Mechanics, 2013, doi:10.1177/1056789513513916.

38. Narayanan, S., McDowell, D.L., and Zhu, T., “Crystal Plasticity Model for BCC Iron Atomistically Informed by Kinetics of Correlated Kinkpair Nucleation on Screw Dislocations,” Journal of the Mechanics and Physics of Solids, Vol. 65, 2014, pp. 54-68.

39. Mayeur, J.R. and McDowell, D.L., “A Comparison of Gurtin-Type and Micropolar Single Crystal Plasticity with Generalized Stresses,” International Journal of Plasticity, Vol. 57, 2014, pp. 29-51.

40. Castelluccio, G.M., Musinski, W.D. and McDowell, D.L., “Recent Development in Assessing Microstructure-Sensitive Early Stage Fatigue of Polycrystals,” Current Opinion in Solid State and Materials Science, http://dx.doi.org/10.1016/j.cossms.2014.03.001.

41. Castelluccio, G.M., and McDowell, D.L., "Mesoscale Modeling of Microstructurally Small Fatigue Cracks in Metallic Polycrystals," Mat. Sci. Eng. A, Vol. 598, No. 26, 2014, pp. 34-55.

42. Dong, X., McDowell, D.L., Kalidindi, S.R., and Jacob, K.I., “Dependence of mechanical properties on crystal orientation of semi-crystalline polyethylene structures,” Polymer, 2014, http://dx.doi.org/10.1016/j.polymer.2014.03.045

43. Patra, A., Zhu, T. and McDowell, D.L., “Constitutive equations for modeling non-Schmid effects in single crystal bcc-Fe at low and ambient temperatures,” Int. J. Plasticity, doi10.1016/j.ijplas.2014.03.016.