Ab initio calculations of ideal tensile strength and mechanical stability in copper

被引：68

作者：

Cerny, M

Sob, M

Pokluda, J

Sandera, P

机构：

[1] Brno Univ Technol, Fac Mech Engn, Inst Engn Phys, CZ-61669 Brno, Czech Republic

[2] Acad Sci Czech Republ, Inst Phys Mat, CZ-61662 Brno, Czech Republic

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2004年 / 16卷 / 07期

关键词：

D O I：

10.1088/0953-8984/16/7/004

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

A simulation of a tensile test of copper crystal along the [001] direction is performed using the Vienna ab initio simulation package (VASP). Stability conditions for a uniaxially loaded system are presented and analysed and the ideal (theoretical) tensile strength for the loading along the [001] direction is determined to be 9.4 GPa in tension and 3.5 GPa in compression. A comparison with experimental values is performed.

引用

页码：1045 / 1052

页数：8

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