Computation of entropies and phase equilibria in refractory V-Nb-Mo-Ta-W high-entropy alloys
Computation of entropies and phase equilibria in refractory V-Nb-Mo-Ta-W high-entropy alloys
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DOI：
10.1016/j.actamat.2017.10.017
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发表时间：
2018-01
期刊：
影响因子：
9.4
通讯作者：
Yi Wang;M. Yan;Qiang-Qiang Zhu-Qiang;W. Wang;Yidong Wu;X. Hui;R. Otis;S. Shang;Zi-kui Liu;Long-Qing Chen
中科院分区：
文献类型：
--
作者：
Yi Wang;M. Yan;Qiang-Qiang Zhu-Qiang;W. Wang;Yidong Wu;X. Hui;R. Otis;S. Shang;Zi-kui Liu;Long-Qing Chen
我们应用第一性原理声子方法的耐火V-Nb-Mo-Ta-W高熵合金（HEAs）预测的主要相分离的温度组成的空间，因此在系统内的相关熵的变化，考虑到振动，电子和构型的贡献，总熵。第一性原理计算覆盖了178个相，包括纯元素，有序的B2，B32，B23，B22，hR 8，hR 7，tI6，C15和D 03二元相，两个有序的MoNbTaW四元相，以及部分无序和完全无序的bcc相。用Dantzig的单纯形极小化算法对它们的相对相稳定性进行排序，在500-907 K温度范围内，初步找到了难熔四元和五元HEAs发生相分离的可能性。
We have applied the first-principles phonon method to the refractory V-Nb-Mo-Ta-W high-entropy alloys (HEAs) to predict the major phase separations in the temperature-compositional space and hence the associated entropy changes within the systems, taking into account vibrational, electronic, and configurational contributions to the total entropy. The first-principles calculations covered 178 phases ranging from pure elements, the ordered B2, B32, B23, B22, hR8, hR7, tI6, C15, and D03binary phases, two ordered MoNbTaW quaternary phases, and the partially disordered and completely disordered bcc phases. By sorting their relative phase stabilities with the Dantzig's simplex minimization algorithm, the possibilities of phase separation for the refractory quaternary and quinary HEAs were thermodynamically found in the temperature range of 500–907 K.