Lattice strain due to an atomic vacancy

Shidong Li; Michael S Sellers; Cemal Basaran; Andrew J Schultz; David A Kofke

doi:10.3390/ijms10062798

Lattice strain due to an atomic vacancy

Int J Mol Sci. 2009 Jun 19;10(6):2798-2808. doi: 10.3390/ijms10062798.

Authors

Shidong Li¹, Michael S Sellers², Cemal Basaran¹, Andrew J Schultz², David A Kofke²

Affiliations

¹ Electronic Packaging Laboratory, University at Buffalo, The State University of New York 14260-4300, USA.
² Department of Chemical Engineering, University at Buffalo, The State University of New York, USA.

Abstract

Volumetric strain can be divided into two parts: strain due to bond distance change and strain due to vacancy sources and sinks. In this paper, efforts are focused on studying the atomic lattice strain due to a vacancy in an FCC metal lattice with molecular dynamics simulation (MDS). The result has been compared with that from a continuum mechanics method. It is shown that using a continuum mechanics approach yields constitutive results similar to the ones obtained based purely on molecular dynamics considerations.

Keywords: electromigration; embedded-atom method; lattice strain; molecular dynamic simulations; thermomigration; vacancy transport; virial stress.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Aluminum / chemistry
Metals / chemistry*
Molecular Dynamics Simulation*

Substances

Metals
Aluminum