Lattice Strain Due to an Atomic Vacancy

International Journal of Molecular Sciences

Shidong Li¹  Michael S. Sellers²  Cemal Basaran¹  Andrew J. Schultz² 

[1] Electronic Packaging Laboratory, University at Buffalo, The State University of New York 14260-4300, USA; E-Mail:;Department of Chemical Engineering, University at Buffalo, The State University of New York, USA; E-Mails:

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

DOI  :  10.3390/ijms10062798

来源: mdpi

【 摘 要 】

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.

【 授权许可】

CC BY   
© 2009 by the authors; licensee Molecular Diversity Preservation International, Basel, Switzerland.