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Chin. Phys. B, 2012, Vol. 21(9): 096102    DOI: 10.1088/1674-1056/21/9/096102
CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES Prev   Next  

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
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 Ep, 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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