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

TL;DR

This paper presents a simplified modeling approach for high entropy alloys using cluster energy lookup tables, combined with Monte Carlo simulations and entropy calculation methods to analyze thermodynamic properties and chemical order.

Contribution

It introduces a new simplified interatomic interaction model and applies multiple entropy calculation techniques to high entropy alloys.

Findings

The model effectively captures thermodynamic behavior across temperatures.

Entropy convergence depends on cluster size inclusion.

The approach offers insights into chemical ordering in alloys.

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.