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A first-principles approach to modeling alloy phase equilibria

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Abstract

This paper presents a brief overview of recent developments in the application of first-principles calculations to the study of bulk and interfacial thermodynamic properties and phase equilibria in alloys. Among the applications discussed are calculations of: bulk thermodynamic properties, phase boundaries, interfacial free energies, and precipitate morphologies. The article concludes by highlighting some further recent developments that are likely to lead to increasing applications of these modeling techniques.

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Authors and Affiliations

  1. the Department of Materials Science and Engineering, Northwestern University, USA

    M. Asta

  2. Sandia National Laboratories, USA

    V. Ozolins

  3. the U.S. Air Force Research Laboratory, Materials and Manufacturing Directorate, USA

    C. Woodward

Authors
  1. M. Asta
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  2. V. Ozolins
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  3. C. Woodward
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Additional information

For additional information, contact M. Asta, Northwestern University, Department of Materials Science and Engineering, 2225 North Campus Drive, Evanston, Illinois 60208-3108; telephone (847) 491-5940; fax (847) 491-7820; e-mail m-asta@northwestern.edu.

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Asta, M., Ozolins, V. & Woodward, C. A first-principles approach to modeling alloy phase equilibria. JOM 53, 16–19 (2001). https://doi.org/10.1007/s11837-001-0062-3

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