Understanding Anharmonicity in fcc Materials: From its Origin to ab initio Strategies beyond the Quasiharmonic Approximation

We derive the Gibbs energy including the anharmonic contribution due to phonon-phonon interactions for an extensive set of unary fcc metals (Al, Ag, Au, Cu, Ir, Ni, Pb, Pd, Pt, Rh) by combining density-functional-theory (DFT) calculations with efficient statistical sampling approaches. We show that...

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Veröffentlicht in:	Physical review letters 2015-05, Vol.114 (19), p.195901-195901, Article 195901
Hauptverfasser:	Glensk, A, Grabowski, B, Hickel, T, Neugebauer, J
Format:	Artikel
Sprache:	eng
Schlagworte:	Aluminum Anharmonicity Lead (metal) Mathematical analysis Nickel Palladium Sampling Silver
Online-Zugang:	Volltext
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