Elastic and thermal properties of refractory high-entropy alloys from first-principles calculations
Elastic and thermal properties of refractory high-entropy alloys from first-principles calculations
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基于第一性原理计算的难熔高熵合金的弹性和热性能
DOI：
10.1016/j.commatsci.2016.11.035
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发表时间：
2017-02-15
影响因子：
3.3
通讯作者：
Wang, Yang
中科院分区：
文献类型：
--
作者：
Ge, Huijuan;Tian, Fuyang;Wang, Yang
基于第一性原理计算，研究了单相、三元和四元Al-Ti-V-Cr-Nb-Mo耐火高熵合金的弹性和热学性质。用精确的松饼锡轨道(EMTO)方法结合相干势近似(CPA)计算了平衡体物性和弹性参数。计算得到的杨氏模数与已有的实验结果吻合较好。在热物态方程的基础上，利用准谐德拜模型研究了热物性，如吉布斯自由能、德拜温度、热膨胀系数和比热容。文中还讨论了有限温度下的弹性模数。(C)2016爱思唯尔B.V.保留所有权利。
We present a study of the elastic and thermal properties of single-phase ternary and quaternary Al-Ti-V-Cr-Nb-Mo refractory high-entropy alloys based on the first-principles calculations. The exact muffin-tin orbitals (EMTO) method in combination with the coherent potential approximation (CPA) is employed to calculate the equilibrium bulk properties and elastic parameters. The calculated Young's moduli are in good agreement with the available experiments. Based on the thermal equation of state we use the quasi-harmonic Debye model to study the thermal properties such as the Gibbs free energy, Debye temperature, thermal expansion coefficient, and specific heat capacity. The elastic moduli at finite temperature are also discussed. (C) 2016 Elsevier B.V. All rights reserved.