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First-Principles Modeling of Phase Equilibria

van de Walle, Axel and Asta, Mark (2005) First-Principles Modeling of Phase Equilibria. In: Handbook of Materials Modeling. Springer , Dordrecht, pp. 1-17. ISBN 1402032862

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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, computational thermodynamic 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.

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Additional Information:© 2005 Springer.
Record Number:CaltechAUTHORS:20110815-150246692
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ID Code:24870
Deposited By: Tony Diaz
Deposited On:14 Sep 2011 16:04
Last Modified:14 Sep 2011 16:04

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