Higher-energy structures and stability of Cu and Al crystals along displacive transformation paths

被引：9
作者：
Cerny, M.
Boyer, R.
Sob, M.
Yip, S.
机构：
[1] MIT, Cambridge, MA 02139 USA
[2] Brno Univ Technol, Fac Mech Engn, Brno, Czech Republic
[3] Masaryk Univ, Fac Sci, Dept Theoret & Phys Chem, CS-61137 Brno, Czech Republic
[4] Acad Sci Czech Republic, Inst Phys Mat, Brno, Czech Republic
来源：
JOURNAL OF COMPUTER-AIDED MATERIALS DESIGN | 2005年 / 12卷 / 2-3期
基金：
美国国家科学基金会;
关键词：
elastic stability; displacive transformation paths; ab initio calculations; semi-empirical interatomic potentials;
D O I：
10.1007/s10820-005-2086-4
中图分类号：
TP39 [计算机的应用];
学科分类号：
081203 ; 0835 ;
摘要：
Stability of ground-state and higher-energy phases of Cu and Al encountered along the tetragonal (bcc-fcc), trigonal (bcc-simple cubic-fcc) and hexagonal (bcc-hcp) displacive transformation paths is studied by ab initio electronic structure calculations (ultra-soft pseudopotentials, VASP code) and by many-body semi-empirical interatomic potentials developed by Mishin et al. Comparison of these two calculations provides a means for further analysis of the efficacy of the potentials in atomistic modeling of more complicated configurations, such as extended defects.
引用
收藏
页码：161 / 173
页数：13
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