Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1626219 | Journal of Alloys and Compounds | 2007 | 7 Pages |
Abstract
The properties of L12-type Au3Cu ordered alloy and the structure of vacancies and anti-site defects are investigated by molecular dynamics (MD) simulations. The modified analytical embedded-atom method (MAEAM) is used to describe the energies and interatomic interactions. Energy minimization predicts that the anti-site defect is easier to form than a mono-vacancy. For the di-vacancy, both Au–Au and Au–Cu di-vacancies are stable configurations. For migration of mono-vacancy, one nearest-neighbor jump of an Au vacancy and six nearest-neighbors cyclic jumps of a Cu vacancy are favorable.
Related Topics
Physical Sciences and Engineering
Materials Science
Metals and Alloys
Authors
Xiang-Lei Song, Jian-Min Zhang, Ke-Wei Xu,