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Density Functional Theory-Based Database Development and CALPHAD Automation

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Abstract

We report our research activities on density functional theory-based alloy thermodynamics, including method/software developments, the integration of first-principles calculations, CALPHAD modeling, and the automation of phase diagram calculations. Examples to be discussed include phonon dispersions of rhombohedral BiFeO3, the solution to the long-outstanding problem of imaginary phonon frequencies for cubic perovskites using EuTiO3 as an example, the calculation of excess specific heat for the magnetic phase transition in EuTiO3, and the automated calculation of a phase diagram for the Al-Mg system.

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Acknowledgements

This work was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award DE-FG02-07ER46417 (to Y.W. and L.Q.C.) and by the National Science Foundation (NSF) through Grant No. CHE-1230924 (to Y.W., S.L.S., and Z.K.L.). First-principles calculations were conducted at the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231 and the Penn State LION clusters funded by the NSF through Grant No. OCI-0821527.

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Authors and Affiliations

  1. Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA, 16802-5006, USA

    Yi Wang, Shunli Shang, Long-Qing Chen & Zi-Kui Liu

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  1. Yi Wang
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  2. Shunli Shang
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  3. Long-Qing Chen
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  4. Zi-Kui Liu
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Correspondence to Yi Wang.

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Wang, Y., Shang, S., Chen, LQ. et al. Density Functional Theory-Based Database Development and CALPHAD Automation. JOM 65, 1533–1539 (2013). https://doi.org/10.1007/s11837-013-0751-8

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  • DOI: https://doi.org/10.1007/s11837-013-0751-8

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