Thermodynamic Limit of the Transition Rate of a Crystalline Defect
Thermodynamic Limit of the Transition Rate of a Crystalline Defect
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DOI：
10.1007/s00205-020-01568-6
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发表时间：
2018-10
影响因子：
2.5
通讯作者：
J. Braun;M. H. Duong;C. Ortner
中科院分区：
文献类型：
--
作者：
J. Braun;M. H. Duong;C. Ortner
我们考虑嵌入在均匀晶体固体中的孤立点缺陷。我们证明，在调和近似下，当晶胞尺寸趋于无穷大时，形成自由能的周期超胞近似以及两个稳定组态之间的跃迁速率的周期超胞近似收敛。我们刻画了极限，并建立了明显的收敛速度。这两种情况都可以归结为对振动熵差异的仔细重新正规化分析，这是通过识别潜在的熵空间分解来实现的。
We consider an isolated point defect embedded in a homogeneous crystalline solid. We show that, in the harmonic approximation, a periodic supercell approximation of the formation free energy as well as of the transition rate between two stable configurations converge as the cell size tends to infinity. We characterise the limits and establish sharp convergence rates. Both cases can be reduced to a careful renormalisation analysis of the vibrational entropy difference, which is achieved by identifying an underlying spatial decomposition of the entropy.