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

Kim, Andrew D.; Widom, Michael

doi:10.1103/physrevmaterials.7.063803

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

Journal Article · 05 June 2023 · Physical Review Materials

DOI: https://doi.org/10.1103/physrevmaterials.7.063803 · OSTI ID:1983649

Kim, Andrew D. ^[1];

^[2]

Carnegie Mellon University, Pittsburgh, PA (United States); Carnegie Mellon University
Carnegie Mellon University, Pittsburgh, PA (United States)

We introduce a simplified method to model the interatomic interactions of high entropy alloys based on a lookup table of cluster energies. Furthermore, 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 is 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. A high temperature series expansion aids in our understanding of the convergence. Computer codes implementing these methods, and supporting data, are freely available on the internet.

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Research Organization:: Carnegie Mellon University, Pittsburgh, PA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: SC0014506

OSTI ID:: 1983649

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 6 Vol. 7; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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

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