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 and characterise the limits. Both cases can be reduced to a careful renormalisation analysis of the entropy difference, which is achieved by identifying an underlying spatial decomposition.

中文翻译：

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结晶缺陷转变速率的热力学极限

我们考虑嵌入在均质结晶固体中的孤立点缺陷。我们表明，在谐波近似中，随着单元尺寸趋于无穷大并表征极限，形成自由能以及两个稳定构型之间的跃迁率的周期性超单元近似收敛。这两种情况都可以简化为对熵差进行仔细的重整化分析，这是通过识别潜在的空间分解来实现的。