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

被引：118

作者：

Glensk, A. ^{[1
]}

Grabowski, B. ^{[1
]}

Hickel, T. ^{[1
]}

Neugebauer, J. ^{[1
]}

机构：

[1] Max Planck Inst Eisenforsch GmbH, D-40237 Dusseldorf, Germany

来源：

PHYSICAL REVIEW LETTERS | 2015年 / 114卷 / 19期

基金：

欧洲研究理事会;

关键词：

TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; SILVER; ELEMENTS; HEAT;

D O I：

10.1103/PhysRevLett.114.195901

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

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.

引用

页数：5

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