Molecular dynamics study of vacancy migration in Al

TitleMolecular dynamics study of vacancy migration in Al
Publication TypeJournal Article
Year of Publication2007
AuthorsMendelev MI, Bokstein B
Journal TitleMaterials Letters
Date PublishedJun
Type of ArticleArticle
ISBN Number0167-577X
Accession NumberISI:000247320500021
Keywordscomputer simulation, defects, diffusion, FORMATION VOLUME, pressure

The embedded atom method (EAM) potential developed for Al was used to study self-diffusion. The vacancy formation and migration energies were obtained both from molecular static calculations at T=0 and molecular dynamics (MD) calculations near the melting temperature. Applying pure dilatation at T=900 K, we also obtained the vacancy migration volume. The obtained results are compared with available experimental data. (c) 2006 Elsevier B.V. All rights reserved.

Alternate JournalMater. Lett.