First-Principles Modeling of Phase Equilibria

  • Axel van de Walle
  • Mark Asta


First-principles approaches to the modeling of phase equilibria rely on the integration of accurate quantum-mechanical total-energy calculations and statistical-mechanical modeling. This combination of methods makes possible parameter-free predictions of the finite-temperature thermodynamic properties governing a material’s phase stability. First-principles, computationalthermodynamic approaches have found increasing applications in phase diagram studies of a wide range of semiconductor, ceramic and metallic systems. These methods are particularly advantageous in the consideration of previously unexplored materials, where they can be used to ascertain the thermodynamic stability of new materials before they are synthesized, and in situations where direct experimental thermodynamic measurements are difficult due to constraints imposed by kinetics or metastability.


Free Energy Monte Carlo Simulation Harmonic Approximation Cluster Expansion Thermodynamic Integration 
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Copyright information

© Springer 2005

Authors and Affiliations

  • Axel van de Walle
    • 1
  • Mark Asta
    • 1
  1. 1.Northwestern UniversityEvanstonUSA

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