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arXiv · 2212.02470

Interaction models and configurational entropies of binary MoTa and the MoNbTaW high entropy alloy

Andrew D. Kim·Michael Widom
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Abstract

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.

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Andrew D. Kim, Michael Widom. 2022-12-05. Interaction models and configurational entropies of binary MoTa and the MoNbTaW high entropy alloy. https://arxiv.org/abs/2212.02470

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