GEORGIA INSTITUTE OF TECHNOLOGY

Under the provisions of the regulations for the degree

DOCTOR OF PHILOSOPHY

on Tuesday, December 6, 2016

9:30 AM
in Love 295

will be held the

DISSERTATION PROPOSAL 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.