Vibrational thermodynamics: coupling of chemical order and size effects

Author(s)
van de Walle, Axel; Morgan, Dane; Wu, Eric; Ceder, Gerbrand
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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.
Date issued
2002-01
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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