Molecular dynamic simulation of a metal crystal under stress

Catherine Lenihan, David Corcoran, Shohei Nakahara

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

Abstract

We present a Molecular Dynamics study of stresses generated in a metal film (aluminum and copper) on a substrate. It is shown that the surface has limited influence on intrinsic stresses beyond a few atoms distance. Surface relaxation at an open surface was found to be consistent with accepted values for copper but the anomalous outward relaxation of the surface layers reported in some studies of aluminum was not recovered. Instead the surface layer relaxed inwards. The atomic structure surrounding a single vacancy in a crystal at temperatures from 100 to 300 K was also studied. A vacancy was found to occupy a volume less than an atomic volume; the contraction was just 0.95, which is considerably less than the previously-predicted values.

Original languageEnglish
Title of host publicationSTRESS-INDUCED PHENOMENA IN METALLIZATION
Subtitle of host publicationNinth International Workshop on Stress-Induced Phenomena in Metallization
Pages11-20
Number of pages10
DOIs
Publication statusPublished - 2007
Event9th International Workshop on Stress-Induced Phenomena in Metallization - Kyoto, Japan
Duration: 4 Apr 20077 Apr 2007

Publication series

NameAIP Conference Proceedings
Volume945
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Conference

Conference9th International Workshop on Stress-Induced Phenomena in Metallization
Country/TerritoryJapan
CityKyoto
Period4/04/077/04/07

Keywords

  • Molecular dynamics
  • Vacancy

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