Stability, thermal and mechanical properties of PtxAly compounds
The stability,thermal and mechanical properties of PtxAly intermetallic compounds are investigated by density functional theory (DFT).The cohesive energy and formation enthalpy of PtxAly phases show that they are thermodynamically stable structures and these are in good agreement with the experiments.The heat capacity of the compounds is calculated by quasi-harmonic approximation (QHA) method.The thermal expansion coefficient as a function of temperature for each compound is also discussed.The elastic properties such as bulk modulus,Youngs modulus are evaluated by Viogt-Reuss-Hill approximation.The anisotropic properties of sound velocities for the PtxAly compounds are explored.The calculated Poissons ratio varies from 0.26 to 0.39 for PtxAly phases and the bonds in the compounds are mainly metallic and covalent types.
Intermetallics Mechanical Elastic behavior
J.Feng B.Xiao J.Chen Y.Du J.YU R.Zhou
Key Laboratory of Advanced Materials of Precious-Nonferrous Metals, Education Ministry of China, and Department of Physics, School of Science and Engineering, Tulane University.LA 70118, USA Key Laboratory of Advanced Materials of Precious-Nonferrous Metals, Education Ministry of China, and
国际会议
南京
英文
469-477
2012-05-13（万方平台首次上网日期，不代表论文的发表时间）