THE SCHOOL OF MATERIALS SCIENCE AND ENGINEERING
GEORGIA INSTITUTE OF TECHNOLOGY
Under the provisions of the regulations for the degree
DOCTOR OF PHILOSOPHY
on Thursday, May 11, 2017
11:00 AM
in MRDC 4404
will be held the
DISSERTATION DEFENSE
for
Joshua Gomberg
"Process-Structure-Property Linkages in Molecular Mechanics Simulations of Grain Boundaries"
Committee Members:
Prof. Surya R. Kalidindi, Advisor, ME
Prof. Mo Li, MSE
Prof. David McDowell, MSE
Prof. Hamid Garmestani, MSE
Prof. Ben Haaland, ISYE
Abstract:
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.
