Ab initio investigation on mechanical properties of copper

doi:10.1088/1674-1056/21/9/096102

中国物理B ›› 2012, Vol. 21 ›› Issue (9): 96102-096102.doi: 10.1088/1674-1056/21/9/096102

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Ab initio investigation on mechanical properties of copper

刘悦林^a, 桂漓江^b, 金硕^b

a Department of Physics, Yantai University, Yantai 264005, China;
b Department of Physics, Beijing University of Aeronautics and Astronautics, Beijing 100191, China

收稿日期:2011-10-05 修回日期:2012-04-11 出版日期:2012-08-01 发布日期:2012-08-01
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 51101135).

Ab initio investigation on mechanical properties of copper

Liu Yue-Lin (刘悦林)^a, Gui Li-Jiang (桂漓江)^b, Jin Shuo (金硕)^b

a Department of Physics, Yantai University, Yantai 264005, China;
b Department of Physics, Beijing University of Aeronautics and Astronautics, Beijing 100191, China

Received:2011-10-05 Revised:2012-04-11 Online:2012-08-01 Published:2012-08-01
Contact: Liu Yue-Lin E-mail:liuyl@ytu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 51101135).

摘要/Abstract

摘要： Employing the ab initio total energy method based on the density functional theory with the generalized gradient approximation, we have investigated the theoretical mechanical properties of copper (Cu) systematically. The theoretical tensile strengths are calculated to be 25.3 GPa, 5.9 GPa, and 37.6 GPa for the fcc Cu single crystal in the [001], [110], and [111] directions, respectively. Among the three directions, the [110] direction is the weakest one due to the occurrence of structure transition at the lower strain and the weakest interaction of atoms between the (110) planes, while the [111] direction is the strongest direction because of the strongest interaction of atoms between the (111) planes. In terms of the elastic constants of Cu single crystal, we also estimate some mechanical quantities of polycrystalline Cu, including bulk modulus B, shear modulus G, Young's modulus E_p, and Poisson's ratio ν.

关键词: copper, theoretical tensile strength, ab initio method

Abstract: Employing the ab initio total energy method based on the density functional theory with the generalized gradient approximation, we have investigated the theoretical mechanical properties of copper (Cu) systematically. The theoretical tensile strengths are calculated to be 25.3 GPa, 5.9 GPa, and 37.6 GPa for the fcc Cu single crystal in the [001], [110], and [111] directions, respectively. Among the three directions, the [110] direction is the weakest one due to the occurrence of structure transition at the lower strain and the weakest interaction of atoms between the (110) planes, while the [111] direction is the strongest direction because of the strongest interaction of atoms between the (111) planes. In terms of the elastic constants of Cu single crystal, we also estimate some mechanical quantities of polycrystalline Cu, including bulk modulus B, shear modulus G, Young's modulus E_p, and Poisson's ratio ν.

Key words: copper, theoretical tensile strength, ab initio method

中图分类号: (Metals and alloys)

61.82.Bg

62.20.M- (Structural failure of materials)

刘悦林, 桂漓江, 金硕. Ab initio investigation on mechanical properties of copper[J]. 中国物理B, 2012, 21(9): 96102-096102.

Liu Yue-Lin (刘悦林), Gui Li-Jiang (桂漓江), Jin Shuo (金硕). Ab initio investigation on mechanical properties of copper[J]. Chin. Phys. B, 2012, 21(9): 96102-096102.

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Ab initio investigation on mechanical properties of copper

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