Elastic,mechanical, electronic properties and hardness of Nb2AsC from first principles |
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| Authors: | Fen Luo Zhi-Cheng Guo Xiu-Lu Zhang Chang-Ying Yuan Cheng-An Liu Ling-Cang Cai |
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| Institution: | 1. Laboratory for Extreme Conditions Matter Properties, Southwest University of Science and Technology, Mianyang, China;2. National Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang, Chinazcguo@swust.edu.cn;4. National Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang, China;5. National Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang, China |
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| Abstract: | The study aims at the elastic, mechanical, electronic properties and hardness of Nb2AsC using first principles based on the density functional theory method within the generalised gradient approximation. The calculated lattice parameters of Nb2AsC are in good agreement with the experimental data. The five independent elastic constants are firstly calculated as a function of pressure, and our results indicate that it is mechanically stable in the applied pressure. The elastic anisotropy is examined through the computation of the direction dependence of Young's modulus. The pressure dependences of the bulk modulus, shear modulus, average velocity of acoustic waves and Debye temperature of Nb2AsC are systematically investigated. The band structure and density of states are discussed, and the results show that the strong hybridisations C p–Nb d and As p–Nb d would be beneficial to the structure stability of Nb2AsC. Based on the Mulliken population analysis, the hardness of Nb2AsC is predicted. |
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| Keywords: | elastic properties electronic structure density functional theory |
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