Interaction models and configurational entropies of binary MoTa and the MoNbTaW high entropy alloy
Interaction models and configurational entropies of binary MoTa and the MoNbTaW high entropy alloy
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DOI：
10.1103/physrevmaterials.7.063803
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发表时间：
2022-12
影响因子：
3.4
通讯作者：
Andrew D. Kim;M. Widom
中科院分区：
文献类型：
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作者：
Andrew D. Kim;M. Widom
我们引入一种简化方法，基于团簇能量查找表对高熵合金的原子间相互作用进行建模。这些相互作用被用于副本交换蒙特卡罗模拟以及直方图分析，以获得在较宽温度范围内的热力学性质。应用菊池的团簇变分法熵形式和高温级数展开，从短程和长程化学序的统计数据中直接计算熵，并且我们讨论了随着包含不同尺寸的团簇时熵的收敛性。
We introduce a simplified method to model the interatomic interactions of high entropy alloys based on a lookup table of cluster energies. These interactions are employed in replica exchange Monte Carlo simulations with histogram analysis to obtain thermodynamic properties across a broad temperature range. Kikuchi's Cluster Variation Method entropy formalism and high temperature series expansions are applied to directly calculate entropy from statistics on short- and long-range chemical order, and we discuss the convergence of the entropy as clusters of differing size are included.