Structural,mechanical,thermodynamic and electronic properties of Pt_(3)M(M=Al,Co,Hf,Sc,Y,Zr)compounds under high pressure  

作　　者：Zong-Bo Li Kai Xiong Cheng-Chen Jin Ying-Jie Sun Bao-Wen Wang Shun-Meng Zhang Jun-Jie He Yong Mao 

机构地区：[1]Materials Genome Institute,National Center for International Research on Photoelectric and Energy Materials,School of Materials and Energy,Yunnan University,Kunming 650091,China

出　　处：《Rare Metals》2021年第5期1208-1218,共11页稀有金属（英文版）

基　　金：financially supported by the National Natural Science Foundation of China(No.51801179);Yunnan Science and Technology Projects(Nos.2019ZE001-1,2018ZE001,2018ZE021 and 2018IC058);Yunnan Applied Basic Research Projects(Nos.2018FB083 and 2018FD011)。

摘　　要：In this work,the impacts of pressure on the structural,mechanical,thermodynamic and electronic properties of typical Pt_(3)M(M=Al,Co,Hf,Sc,Y,Zr)compounds were investigated systematically by the firstprinciples density function theory calculations.The calculated lattice parameters,volume and elastic constants of Pt_(3)M compounds are in good agreement with available experimental and calculation values.With the increase in pressure,the lattice parameters and volume of Pt_(3)M compounds decrease,while the elastic constants,bulk modulus,shear modulus and Young’s modulus increase.The variations in Pugh’s ratio and Poisson’s ratio indicate that these Pt_(3)M compounds are mechanically stable and ductile.The mechanical anisotropy of these Pt_(3)M 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 transition occurs in the range of 0-100 GPa.

关 键 词：Platinum intermetallic compounds Elastic constants ANISOTROPY Debye temperature FIRST-PRINCIPLES 

分 类 号：TG146.33[一般工业技术—材料科学与工程]