Density functional theory study of structural,electronic,and thermal properties of Pt,Pd,Rh,Ir,Os and PtPdX(X=Ir,Os,and Rh)alloys  

作　　者：Shabbir Ahmed Muhammad Zafar M Shakilt M A Choudhary 

机构地区：[1]Simulation Laboratory,Department of Physics,the Islamia University of Bahawalpur,Bahawalpur 63100,Pakistan o [2]Department of Physics,Hafiz Hayat Campus,University of Gujrat,Gujrat 50700,Pakistan

出　　处：《Chinese Physics B》2016年第3期298-306,共9页中国物理B（英文版）

摘　　要：The structural, electronic, mechanical, and thermal properties of Pt, Pd, Rh, Ir, Os metals and their alloys PtPdX （X = Ir, Os and Rh） are studied systematically using ab initio density functional theory. The groundstate properties such as lattice constant and bulk modulus are calculated to find the equilibrium atomic position for stable alloys. The electronic band structure and density of states are calculated to study the electronic behavior of metals on making their alloys. The electronic properties substantiate the metallic behavior for all studied materials. The firstprinciples density functional perturbation theory as implemented in quasi-harmonic approximation is used for the calculations of thermal properties. We have calculated the thermal properties such as the Debye temperature, vibrational energy, entropy and constant-volume specific heat. The calculated properties are compared with the previously reported experimental and theoretical data for metals and are found to be in good agreement. Calculated results for alloys could not be compared because there is no data available in the literature with such alloy composition.The structural, electronic, mechanical, and thermal properties of Pt, Pd, Rh, Ir, Os metals and their alloys PtPdX （X = Ir, Os and Rh） are studied systematically using ab initio density functional theory. The groundstate properties such as lattice constant and bulk modulus are calculated to find the equilibrium atomic position for stable alloys. The electronic band structure and density of states are calculated to study the electronic behavior of metals on making their alloys. The electronic properties substantiate the metallic behavior for all studied materials. The firstprinciples density functional perturbation theory as implemented in quasi-harmonic approximation is used for the calculations of thermal properties. We have calculated the thermal properties such as the Debye temperature, vibrational energy, entropy and constant-volume specific heat. The calculated properties are compared with the previously reported experimental and theoretical data for metals and are found to be in good agreement. Calculated results for alloys could not be compared because there is no data available in the literature with such alloy composition.

关 键 词：ELECTRONIC structural and thermal properties platinum group metals 

分 类 号：TG111[金属学及工艺—物理冶金]