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Cluster Variation Method Analysis of Correlations and Entropy in BCC Solid Solutions

  • Topical Collection: Innovations in High Entropy Alloys and Bulk Metallic Glasses
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Abstract

Solid solutions occur when multiple chemical species share sites of a common crystal lattice. Although the single site occupation is random, chemical interaction preferences bias the occupation probabilities of neighboring sites, and this bias reduced the entropy of mixing below its ideal value. Sufficiently strong bias leads to symmetry-breaking phase transitions. We apply the cluster variation method to explore solid solutions on body centered cubic lattices in the context of two specific compounds that exhibit opposite ordering trends. Employing density functional theory to model the energetics, we show that CuZn exhibits an order-disorder transition to the CsCl prototype structure, while AlLi instead takes the NaTl prototype structure, and we evaluate their temperature-dependent order parameters, correlations and entropies.

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Acknowledgments

This research was supported by the Department of Energy under Grant DE-SC0014506.

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Authors and Affiliations

  1. Department of Physics, Carnegie Mellon University, Pittsburgh, PA, 15213, USA

    Nathaniel Hoffman & Michael Widom

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  1. Nathaniel Hoffman
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  2. Michael Widom
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Correspondence to Michael Widom.

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Manuscript submitted July 26, 2020; accepted February 1, 2021.

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Hoffman, N., Widom, M. Cluster Variation Method Analysis of Correlations and Entropy in BCC Solid Solutions. Metall Mater Trans A 52, 1551–1558 (2021). https://doi.org/10.1007/s11661-021-06182-z

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  • DOI: https://doi.org/10.1007/s11661-021-06182-z

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