Published June 14, 2007
| Version v1
Journal article
Atomistic simulation of point defects in L12-type Au3Cu ordered alloy
- 1. College of Physics and Information Technology, Shaanxi Normal University, Xian 710062, Shaanxi (China)
- 2. State Key Laboratory for Mechanical Behavior of Materials, Xi'an Jiaotong University, Xian 710049, Shaanxi (China)
Description
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
Additional details
Identifiers
- DOI
- 10.1016/j.jallcom.2006.07.013;
- PII
- S0925-8388(06)00866-8;
Publishing Information
- Journal Title
- Journal of Alloys and Compounds
- Journal Volume
- 436
- Journal Issue
- 1-2
- Journal Page Range
- p. 23-29
- ISSN
- 0925-8388
- CODEN
- JALCEU
INIS
- Country of Publication
- Netherlands
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 39013532
- Subject category
- S36: MATERIALS SCIENCE;
- Descriptors DEI
- COPPER ALLOYS; GOLD ALLOYS; INTERACTIONS; MINIMIZATION; MOLECULAR DYNAMICS METHOD; SIMULATION; VACANCIES
- Descriptors DEC
- ALLOYS; CALCULATION METHODS; CRYSTAL DEFECTS; CRYSTAL STRUCTURE; OPTIMIZATION; POINT DEFECTS; TRANSITION ELEMENT ALLOYS
Optional Information
- Copyright
- Copyright (c) 2006 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.