Vibrational thermodynamics: coupling of chemical order and size effects

dc.contributor.author	van de Walle, Axel
dc.contributor.author	Morgan, Dane
dc.contributor.author	Wu, Eric
dc.contributor.author	Ceder, Gerbrand
dc.date.accessioned	2003-12-22T21:03:08Z
dc.date.available	2003-12-22T21:03:08Z
dc.date.issued	2002-01
dc.identifier.uri	http://hdl.handle.net/1721.1/3992
dc.description.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.	en
dc.description.sponsorship	Singapore-MIT Alliance (SMA)	en
dc.format.extent	163297 bytes
dc.format.mimetype	application/pdf
dc.language.iso	en_US
dc.relation.ispartofseries	Advanced Materials for Micro- and Nano-Systems (AMMNS);
dc.subject	Pd3V	en
dc.subject	first-principles pseudopotential calculations	en
dc.subject	vibrational thermodynamics	en
dc.subject	size effects	en
dc.title	Vibrational thermodynamics: coupling of chemical order and size effects	en
dc.type	Article	en