title: Understanding Anharmonicity in fcc Materials: From its Origin to ab initio Strategies beyond the Quasiharmonic Approximation.
abstract: 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 the anharmonicity of the macroscopic system can be traced back to the anharmonicity in local pairwise interactions. Using this insight, we derive and benchmark a highly efficient approach which allows the computation of anharmonic contributions using a few T=0 K DFT calculations only.
authors.affiliation: Max-Planck-Institut für Eisenforschung GmbH, D-40237 Düsseldorf, Germany.
authors.forename: A
authors.initials: A
authors.lastname: Glensk
authors.affiliation: Max-Planck-Institut für Eisenforschung GmbH, D-40237 Düsseldorf, Germany.
authors.forename: B
authors.initials: B
authors.lastname: Grabowski
authors.affiliation: Max-Planck-Institut für Eisenforschung GmbH, D-40237 Düsseldorf, Germany.
authors.forename: T
authors.initials: T
authors.lastname: Hickel
authors.affiliation: Max-Planck-Institut für Eisenforschung GmbH, D-40237 Düsseldorf, Germany.
authors.forename: J
authors.initials: J
authors.lastname: Neugebauer