Understanding Anharmonicity in fcc Materials: From its Origin to ab initio Strategies beyond the Quasiharmonic Approximation
Understanding Anharmonicity in fcc Materials: From its Origin to ab initio Strategies beyond the Quasiharmonic Approximation
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DOI：
10.1103/physrevlett.114.195901
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发表时间：
2015-05-12
影响因子：
8.6
通讯作者：
Neugebauer, J.
中科院分区：
文献类型：
--
作者：
Glensk, A.;Grabowski, B.;Neugebauer, J.
通过将密度泛函理论（DFT）计算与有效的统计抽样方法相结合，我们得到了一组广泛的单一fcc金属（Al, Ag, Au, Cu, Ir, Ni, Pb, Pd, Pt, Rh）的包括声子-声子相互作用引起的非调和贡献的吉布斯能量。我们证明了宏观系统的非调和性可以追溯到局部对相互作用的非调和性。利用这一见解，我们推导并测试了一种高效的方法，该方法仅使用少量T = 0 K DFT计算就可以计算非调和贡献。
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.