Vibrational thermodynamics: coupling of chemical order and size effects

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Vibrational thermodynamics: coupling of chemical order and size effects

Author: van de Walle, Axel; Morgan, Dane; Wu, Eric; Ceder, Gerbrand

Citable URI: http://hdl.handle.net/1721.1/3992

Date Issued: 2002-01

Abstract:

We study the effects of vibrations in the Pd₃ system using first-principles pseudopotential calculations. We find that upon disordering from the DO₂₂ phase, the decreases by 0.07kB. We explain our results in terms of atomic relaxations and size effects.

URI: http://hdl.handle.net/1721.1/3992

Series/Report no.: Advanced Materials for Micro- and Nano-Systems (AMMNS);

Keywords: Pd3V, first-principles pseudopotential calculations, vibrational thermodynamics, size effects

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