Ab Initio Approaches to Designing Thermodynamic Properties of Materials

  • A. Pasturel
  • N. Jakse
Part of the NATO Science for Peace and Security Series B: Physics and Biophysics book series (NAPSB)

This paper presents a brief overview of recent developments in the application of ab initio calculations to the study of bulk thermodynamic properties and phase equilibria in alloys. We also emphasize the links that presently exist between ab initio methodologies and the Calphad approach to obtain a valuable tool in the calculation of complex, multicomponent phase equilibria often found in industrial alloys.


Ab initio calculations computational thermodynamics phase diagrams thermo- dynamic properties 


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Copyright information

© Springer Science + Business Media B.V 2008

Authors and Affiliations

  • A. Pasturel
    • 1
  • N. Jakse
    • 1
  1. 1.Sciences et Ingénierie des Matériaux et ProcédésFrance

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