First-Principles Modeling of Phase Equilibria
- Creators
- van de Walle, Axel
- Asta, Mark
- Other:
- Yip, Sidney
Abstract
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.
Additional Information
© 2005 Springer.Additional details
- Eprint ID
- 24870
- Resolver ID
- CaltechAUTHORS:20110815-150246692
- Created
-
2011-09-14Created from EPrint's datestamp field
- Updated
-
2023-01-19Created from EPrint's last_modified field