非简谐晶体中热空位的非Arrhenius行为的理论研究
Theoretical Insights into Non-Arrhenius Behaviors of Thermal Vacancies in Anharmonic Crystals
摘要：
空位是晶体中普遍存在的点缺陷，但其热响应是难以捉摸的。在这里，我们制定了一个简单的理论模型来阐明在加热过程中的空位演变。通过量子统计力学中的矩递推技术，对振动激发进行了深入的研究。在此基础上，利用Sutton-Chen多体势对Ag、Cu和Ni进行了数值分析。我们的研究结果表明，著名的阿克里乌斯定律是不足以描述的空位的扩散。具体而言，非谐效应导致空位形成的吉布斯能的强非线性。我们的物理图像得到了以前的模拟和实验的支持。
英文摘要：
Vacancies are prevalent point defects in crystals, but their thermal responses are elusive. Herein, we formulate a simple theoretical model to shed light on the vacancy evolution during heating. Vibrational excitations are thoroughly investigated via moment recurrence techniques in quantum statistical mechanics. On that basis, we carry out numerical analyses for Ag, Cu, and Ni with the Sutton-Chen many-body potential. Our results reveal that the well-known Arrhenius law is insufficient to describe the proliferation of vacancies. Specifically, anharmonic effects lead to a strong nonlinearity in the Gibbs energy of vacancy formation. Our physical picture is well supported by previous simulations and experiments.
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