First-principles study of the structural, phonon, elastic, and thermodynamic properties of Al_3Ta compound under high pressure
作者: W. LeiniT. ZhangZ. WuN. Wei
刊名: Condensed Matter Physics, 2018, Vol.21 (1)
来源数据库: Directory of Open Access Journals
DOI: 10.5488/CMP.21.13601
关键词: First-principlesPhononElastic propertiesThermodynamic properties
原始语种摘要: We have investigated the phonon, elastic and thermodynamic properties of L1_2 phase Al_3Ta by density functional theory approach combining with quasi-harmonic approximation model. The results of phonon band structure shows that L1_2 phase Al_3Ta possesses dynamical stability in the pressure range from 0 to 80 GPa due to the absence of imaginary frequencies. The pressure dependences of the elastic constants C_ij, bulk modulus B, shear modulus G, Young's modulus Y, B/G and Poisson's ratio ν have been analysed. The elastic constants are satisfied with mechanical stability criteria up to the external pressure of 80 GPa. The results of the elastic properties studies show that Al_3Ta compound possesses a higher hardness, improved ductility and plasticity under higher pressures. Further, we...
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  • phonon 声子
  • properties 道具
  • elastic 有弹性的
  • pressure 压力
  • structural 构造
  • study 学习
  • thermal 热的
  • modulus 系数
  • parameters 参数
  • constants 恒有种