Ab initio investigation of the mechanical properties of copper |
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| Authors: | Liu Yue-Lin a Gui Li-Jiang b and Jin Shuo |
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| Affiliation: | [1]Department of Physics, Yantai University, Yantai 264005, China [2]Department of Physics, Beijing University of Aeronautics and Astronautics, Beijing 100191, China |
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| Abstract: | Employing the ab initio total energy method based on the density functional theory with the generalized gradient approximation, we have systematically investigated the theoretical mechanical properties of copper (Cu). 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. |
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| Keywords: | copper theoretical tensile strength ab initio method |
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