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Linking the electronic structure of solids to their thermodynamic and kinetic properties

Author

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  • Van der Ven, A.
  • Thomas, J.C.
  • Xu, Qingchuan
  • Bhattacharya, J.

Abstract

Predicting measurable thermodynamic and kinetic properties of solids from first-principles requires the use of statistical mechanics. A major challenge for materials of technological importance arises from the fact that first-principles electronic structure calculations of elementary excited states are computationally very demanding. Hence statistical mechanical averaging over the spectrum of excited states must rely on the use of effective Hamiltonians that are parameterized by a limited number of first-principles electronic structure calculations, but nevertheless predict energies of excited states with a high level accuracy. Here we review important effective Hamiltonians that account for vibrational and configurational degrees of freedom in multi-component crystalline solids and show how they can be used to predict phase stability as a function of composition and temperature as well as kinetic transport constants such as diffusion coefficients in non-dilute crystalline solids.

Suggested Citation

  • Van der Ven, A. & Thomas, J.C. & Xu, Qingchuan & Bhattacharya, J., 2010. "Linking the electronic structure of solids to their thermodynamic and kinetic properties," Mathematics and Computers in Simulation (MATCOM), Elsevier, vol. 80(7), pages 1393-1410.
    • Handle: RePEc:eee:matcom:v:80:y:2010:i:7:p:1393-1410
    DOI: 10.1016/j.matcom.2009.08.008
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    References listed on IDEAS

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    1. Sanchez, J.M. & Ducastelle, F. & Gratias, D., 1984. "Generalized cluster description of multicomponent systems," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 128(1), pages 334-350.
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