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First-principles study of structural, electronic and elastic properties of single crystal CuZr |
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| Authors: | Shouxin Cui Xiaoguang Xiao Haiquan Hu Zengtao Lv Guiqing Zhang Zizheng Gong |
| Institution: | a School of Physics Science and Information Technology, Liaocheng University, Liaocheng 252059, PR China b Key Laboratory of Optical Communication Science and Technology of Shandong, Liaocheng 252059, PR China c National Key Laboratory of Science and Technology on Reliability and Environment Engineering, Beijing Institute of Spacecraft Environment Engineering, Beijing 100094, PR China |
| Abstract: | Investigations into the structural, electronic and elastic properties of intermetallic CuZr compound had been conducted by the plane-wave pseudopotential method. The calculated lattice constant was consistent well with the experimental value. The absence of band gap and finite value of the density of states (DOS) at the Fermi level reveal the metallic behavior of CuZr crystal, and Zr 4d states give rise to the electrical conductivity. The calculated elastic constants for single crystal CuZr at zero pressure obey the cubic mechanical stability condition, which indicates that the cubic CuZr crystal is mechanical stable at zero pressure. By analyzing the ratio between the bulk and shear moduli, we conclude that CuZr crystal is ductile in nature. The present theoretical investigations might give prediction to polycrystalline CuZr system. |
| Keywords: | Metals Elasticity Electronic structure Ab initio |
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