First-Principles Multiscale Investigation of Structural and Chemical Defects in Metals
Contributors: Kaxiras, Efthimios; Spaepen, Frans; Suo, Zhigang
Published: 2012
Language: eng
Description: This thesis explores multiscale approaches to describe structural and chemical defects in metals. Particular emphasis is placed on investigating processes involving grain boundaries (GBs) in combination with impurity and vacancy defects. The defects and their interactions are calculated to very high accuracy using density functional theory (DFT) and connected to the macroscopic behavior within the two multiscale formalisms presented here.
Notes: Keywords: Chemical Embrittlement, Density Functional Theory, Grain Boundaries, Grain Boundary Sliding, Multiscale Modeling, Point defects (impurities and vacancies).

Thesis Ph.D. Harvard University 2012