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

2022/12/05 by Andrew D. Kim, Michael Widom, Kim, Andrew D. +1 · 1 citation
Earth and Planetary Sciences · Engineering · #Advanced Materials Characterization Techniques #FOS: Physical sciences #High Entropy Alloys Studies #Materials Science (cond-mat.mtrl-sci) #nanoparticles nucleation surface interactions

paper · pdf · doi:10.48550/arxiv.2212.02470

openalex publication_date 2022/12/05 · openalex created_date 2022/12/19 · openalex updated_date 2026/07/28

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.

Cited by

• Emergent B2 chemical orderings in the AlTiVNb and AlTiCrMo refractory high-entropy superalloys studied via first-principles theory and atomistic modelling

Related

• Short-range order in high entropy alloys:Theoretical formulation and application to Mo-Nb-Ta-V-W system
• Chemical complexity in high entropy alloys: A pair-interaction perspective
• Monte Carlo simulation of order-disorder transition in refractory high entropy alloys: a data-driven approach
• Computing binary alloy phase diagrams with explicit configurational and vibrational entropy
• Machine learning modeling of high entropy alloy: the role of short-range order