Structural,mechanical,thermodynamic and electronic properties of Pt3M(M = Al,Co,Hf,Sc,Y,Zr)compounds

• 作 者: Zong-Bo Li Kai Xiong Cheng-Chen Jin Ying-Jie Sun Bao-Wen Wang Shun-Meng Zhang Jun-Jie He Yong Mao
• 机 构: Materials Genome Institute,National Center for International Research on Photoelectric and Energy Ma
• 出 处: 稀有金属（英文版）
• 发表日期: 2021年5期
• 关键词: Platinum intermetallic compounds Elastic constants Anisotropy Debye temperature

In this work,the impacts of pressure on the structural,mechanical,thermodynamic and electronic properties of typical Pt3M(M = Al,Co,Hf,Sc,Y,Zr)compounds were investigated systematically by the first-principles density function theory calculations.The calcu-lated lattice parameters,volume and elastic constants of Pt3M compounds are in good agreement with available experimental and calculation values.With the increase in pressure,the lattice parameters and volume of Pt3M com-pounds decrease,while the elastic constants,bulk modulus,shear modulus and Young's modulus increase.The varia-tions in Pugh's ratio and Poisson's ratio indicate that these Pt3M compounds are mechanically stable and ductile.The mechanical anisotropy of these Pt3M compounds is enhanced by rising pressure.Thermodynamic analysis indicates that sound velocity and Debye temperature increase with the increase in stress.The charge distribution does not change obviously,implying that no phase transi-tion occurs in the range of 0-100 GPa.