*********************************
There is now a CONTENT FREEZE for Mercury while we switch to a new platform. It began on Friday, March 10 at 6pm and will end on Wednesday, March 15 at noon. No new content can be created during this time, but all material in the system as of the beginning of the freeze will be migrated to the new platform, including users and groups. Functionally the new site is identical to the old one. webteam@gatech.edu
*********************************
THE SCHOOL OF MATERIALS SCIENCE AND ENGINEERING
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.
