Activated processes in materials are important for many of the properties that make them function. Batteries and catalysts are examples for which understanding how the component materials function on a timescale of milliseconds to seconds is critical to making improvements in a rational way. Modeling materials over these long timescales, relative to the timescale of atomic vibrations, is one of the grand challenges of the field. Transition state theory is central to bridging this timescale gap, and in the materials community, the harmonic approximation and the determination of saddle points to quantify reaction rates are ubiquitous. In this review, single- and double-ended methods for saddle point finding are discussed, as well as how finding saddle points can be used in the adaptive kinetic Monte Carlo method to model materials properties on the timescale of activated processes. Applications of surface diffusion and chemistry, phase boundary migration, and solid-solid phase transitions are presented.

中文翻译：

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材料中活化过程的原子模拟

材料中的活化过程对于使它们起作用的许多特性很重要。电池和催化剂是示例，了解组件材料如何在毫秒到秒的时间范围内发挥作用对于以合理的方式进行改进至关重要。相对于原子振动的时间尺度，在这些长的时间尺度上建模材料是该领域的重大挑战之一。过渡态理论是弥合这一时间尺度差距的核心，在材料界，谐波近似和确定鞍点以量化反应速率是无处不在的。在这篇综述中，讨论了用于鞍点查找的单端和双端方法，以及如何在自适应动力学蒙特卡罗方法中使用寻找鞍点来模拟激活过程的时间尺度上的材料特性。介绍了表面扩散和化学、相界迁移和固-固相变的应用。