论文标题
二进制MOTA和MONBTAW高熵合金的相互作用模型和配置熵
Interaction models and configurational entropies of binary MoTa and the MoNbTaW high entropy alloy
论文作者
论文摘要
我们引入了一种简化的方法，以基于群集能量表的查找表进行建模高熵合金的组间相互作用。这些相互作用用于与直方图分析的复制交换蒙特卡洛模拟中，以获得跨温度范围内的热力学特性。 Kikuchi的聚类变化方法熵形式和高温序列膨胀被用于直接计算出短期和远距离化学秩序的统计数据，我们讨论了熵的收敛性，因为大小不同。
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.
