期刊
SCRIPTA MATERIALIA
卷 62, 期 9, 页码 646-649出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.scriptamat.2010.01.014
关键词
Magnesium; Interfaces; Twinning; First-principles calculation
类别
资金
- U.S. Army Research Laboratory [W911NF-08-2-0064]
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
- National Science Foundation [DMR-9983532, DMR-0122638, DMR-0205232, DMR-0510180]
- Materials Simulation Center
- Graduate Education and Research Services at the Pennsylvania State University
- Office of Advanced Cyberinfrastructure (OAC)
- Direct For Computer & Info Scie & Enginr [821527] Funding Source: National Science Foundation
The interfacial energies of twin boundaries and stacking faults in metal magnesium have been calculated using first-principles supercell approach. Four types of twin boundaries and two types of stacking faults are investigated, namely, those due to the (10 (1) over bar1) mirror reflection, the (10 (1) over bar1) mirror glide, the (10 (1) over bar2) mirror reflection, the (10 (1) over bar2) mirror glide, the I1 stacking fault and the I2 stacking fault. The effects of supercell size on the calculated interfacial energies are examined. (C) 2010 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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