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AFLOW for Alloys

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Abstract

Many different types of phases can form within alloys, from highly-ordered intermetallic compounds, to structurally-ordered but chemically-disordered solid solutions, and structurally-disordered (i.e. amorphous) metallic glasses. The different types of phases display very different properties, so predicting phase formation is important for understanding how materials will behave. Here, we review how first-principles data from the AFLOW repository and the aflow++ software can be used to predict phase formation in alloys, and describe some general trends that can be deduced from the data, particularly with respect to the importance of disorder and entropy in multicomponent systems.

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Acknowledgements

We thank Drs. S. Divilov, H. Eckert, C. Oses, D. Hicks, M. Esters, M. Mehl, S. Griesemer, R. Friedrich and X. Campilongo for insightful discussions. CT acknowledges support from National Science Foundation (DMR-2219788). SC acknowledges support from ONR (N000142112515). This work was supported by high-performance computer time and resources from the DoD High Performance Computing Modernization Program (Frontier).

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  1. Department of Materials Science and Engineering, The University of Texas at Dallas, Richardson, TX, 75080, USA

    Cormac Toher

  2. Department of Chemistry and Biochemistry, The University of Texas at Dallas, Richardson, TX, 75080, USA

    Cormac Toher

  3. Department of Mechanical Engineering and Materials Science, Duke University, Durham, NC, 27708, USA

    Stefano Curtarolo

  4. Center for Extreme Materials, Duke University, Durham, NC, 27708, USA

    Stefano Curtarolo

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  1. Cormac Toher
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Correspondence to Cormac Toher or Stefano Curtarolo.

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This invited article is part of a special tribute issue of the Journal of Phase Equilibria and Diffusion dedicated to the memory of Thaddeus B. “Ted” Massalski. The issue was organized by David E. Laughlin, Carnegie Mellon University; John H. Perepezko, University of Wisconsin-Madison; Wei Xiong, University of Pittsburgh; and JPED Editor-in-Chief Ursula Kattner, National Institute of Standards and Technology (NIST).

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Toher, C., Curtarolo, S. AFLOW for Alloys. J. Phase Equilib. Diffus. (2024). https://doi.org/10.1007/s11669-024-01084-0

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