Stability, thermal and mechanical properties of PtxAly compounds
Stability, thermal and mechanical properties of PtxAly compounds
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PtxAly 化合物的稳定性、热性能和机械性能
DOI：
10.1016/j.matdes.2011.02.043
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发表时间：
2011-06-01
影响因子：
8.4
通讯作者：
Zhou, R.
中科院分区：
文献类型：
--
作者：
Feng, J.;Xiao, B.;Zhou, R.
采用密度泛函理论（DFT）研究了PtxAly金属间化合物的稳定性、热性能和力学性能。PtxAly相的结合能和形成焓表明它们是热力学稳定的结构，这与实验结果吻合得很好。用准调和近似（QHA）方法计算了化合物的热容。还讨论了每种化合物的热膨胀系数随温度的变化。用Viogt-Reuss-Hill近似计算了材料的体积模量、杨氏模量等弹性性能。探讨了PtxAly化合物声速的各向异性性质。计算的泊松比从0.26到0.39 PtxAly相和化合物中的键主要是金属和共价类型。(C)2011爱思唯尔有限公司保留所有权利。
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, Young's modulus are evaluated by Viogt-Reuss-Hill approximation. The anisotropic properties of sound velocities for the PtxAly compounds are explored. The calculated Poisson's ratio varies from 0.26 to 0.39 for PtxAly phases and the bonds in the compounds are mainly metallic and covalent types. (C) 2011 Elsevier Ltd. All rights reserved.