Theoretical study of the structural phase transition and elastic properties of HfN under high pressures |
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| Authors: | Long-Qing Chen Jun Zhu Yan-Jun Hao Lin Zhang Gang Xiang Bai-Ru Yu Xiao-Jiang Long |
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| Institution: | 1. College of Physical Science and Technology, Sichuan University, Chengdu 610064, China;2. National Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China |
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| Abstract: | The effect of hydrostatic pressure on the structures of HfN at 0 K was investigated by using the projector augmented wave (PAW) within the Perdew–Burke–Ernzerhof (PBE) form of the generalized gradient approximation (GGA). The transition pressure between NaCl (B1) and CsCl (B2) structures is predicted to be 277.3 GPa. This value is consistent with that reported by Kroll, while in contrast to the results obtained by Ojha et al. and Meenaatci et al. Moreover, the elastic properties of B1-HfN and B2-HfN under high pressures are successfully obtained. It is found that the elastic constants, bulk modulus B, shear modulus G, compressional and shear wave velocities increase monotonically with increasing pressure. The Debye temperature Θ calculated from the elastic constants of HfN is in good agreement with the experimental values. The anisotropies of B1-HfN and B2-HfN at zero pressure have also been discussed. |
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| Keywords: | A Inorganic compounds C Ab initio calculations C High pressure D Crystal structure D Elastic properties |
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