Ab initio investigation on mechanical properties of copper

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

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.

Keywords: copper theoretical tensile strength ab initio method

Received: 05 October 2011
Revised: 11 April 2012
Accepted manuscript online:

PACS:	61.82.Bg	(Metals and alloys)
	31.15.E-
	62.20.M-	(Structural failure of materials)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 51101135).

Corresponding Authors: Liu Yue-Lin
E-mail: liuyl@ytu.edu.cn

Cite this article:

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

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