Calculation of theoretical strength of solids by linear muffin-tin orbitals (LMTO) method

被引：51
作者：
Sandera, P
Pokluda, J
Wang, LG
Sob, M
机构：
[1] TECH UNIV,INST ENGN PHYS,CZ-61669 BRNO,CZECH REPUBLIC
[2] ACAD SCI CZECH REPUBL,INST PHYS MAT,CZ-61662 BRNO,CZECH REPUBLIC
来源：
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING | 1997年 / 234卷
关键词：
theoretical strength; cubic crystals; Ab initio calculations; linear muffin-tin orbitals atomic-sphere approximation method;
D O I：
10.1016/S0921-5093(97)00170-6
中图分类号：
TB3 [工程材料学];
学科分类号：
0805 ; 080502 ;
摘要：
Ab initio calculation of theoretical strength of Si, Na, W, Cu and Ir cubic crystals under three-axial tension is performed using the linear muffin-tin orbitals-atomic-sphere approximation (LMTO-ASA) method. This method is particularly effective in case of isotropic deformation modes and can be applied by means of advanced personal computers. Computed values are compared with those obtained previously by other methods. The results obtained verify some semi-empirical pair and many-body potential approximations. (C) 1997 Elsevier Science S.A.
引用
收藏
页码：370 / 372
页数：3
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