Structural, elastic, and thermal properties of Laves phase ZrV2 under pressure
Structural, elastic, and thermal properties of Laves phase ZrV2 under pressure
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DOI：
10.1063/1.3590707
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发表时间：
2011-06
影响因子：
3.2
通讯作者：
Xinyu Zhang;Lin Chen;M. Ma;Yan Zhu;Suhong Zhang;Riping Liu
中科院分区：
文献类型：
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作者：
Xinyu Zhang;Lin Chen;M. Ma;Yan Zhu;Suhong Zhang;Riping Liu
用第一性原理计算方法研究了立方C15结构的ZrV2化合物在压力作用下的结构、电子、弹性和一些热力学性质。我们对平衡晶胞体积、体弹性模量和能带结构的计算结果与实验结果是一致的。根据弹性稳定性判据，立方ZrV2是力学稳定的，G/B和Cauchy压力分析表明，立方ZrV2具有延性。此外，还讨论了体弹性模量、比热、德拜温度和热膨胀系数随压力和温度的变化关系，其中德拜温度的计算与实验符合得很好。
The structural, electronic, elastic and some thermodynamic properties of the cubic C15 structure ZrV2 compound under pressure are investigated by first-principles calculations. Our results for the equilibrium unit cell volume, bulk modulus and band structure are consistent with the calculated and experimental results. Cubic ZrV2 is mechanically stable according to the elastic stability criteria and shows ductile with the G/B and Cauchy pressure analysis. Moreover the pressure and temperature dependence of the bulk modulus, specific heat, Debye temperature and thermal expansion coefficient are discussed, among them our calculated Debye temperature is in good agreement with experiments.