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Dissertation Defense - Joshua Gomberg
MSE Grad Presentation
Thursday, May 11, 2017 - 11:00am
Prof. Surya R. Kalidindi, Advisor, ME
Prof. Mo Li, MSE
Prof. David McDowell, MSE
Prof. Hamid Garmestani, MSE
Prof. Ben Haaland, ISYE
"Process-Structure-Property Linkages in Molecular Mechanics Simulations of Grain Boundaries"
For a variety of materials, atomic-scale modeling techniques are commonly employed as a means of investigating fundamental properties, including both structural and chemical responses. While force-field based calculations are significantly less computationally expensive than their quantum-mechanical counterparts, the datasets often investigated are large in size (103 – 109 atoms) and high-dimensional, and thus cumbersome for use in multi-scale models. The development of quantitative “process-structure-property” (PSP) linkages for atomistic simulations presents a powerful route to convert atomistic simulation data into actionable knowledge. Here, a framework is presented for quantifying structure from these simulations in full- and reduced-dimensional form, and a series of protocols are developed for establishing regression models for process-structure and structure-property linkages.