标题： 晶界自由能的原子级计算机模拟 显示英文标题

标题： The free energy of grain boundaries from atomistic computer simulation

摘要： 一种新的热力学积分（TI）方案被提出，该方案允许从原子尺度计算机模拟中计算晶体中晶界（GBs）的自由能。 与之前的方法不同，该方法可以在任意温度下应用，并允许系统地外推到热力学极限。 该方法应用于面心立方（FCC）Lennard-Jones晶体中的$\Sigma11$ 晶界。 在恒定密度下，晶界自由能表现出非单调的温度依赖性，在约一半熔点温度处有一个最大值，且在该温度以上，晶界从刚性界面转变为粗糙界面，并表现出明显的有限尺寸标度。 显示英文摘要

摘要： A novel thermodynamic integration (TI) scheme is presented that allows computing the free energy of grain boundaries (GBs) in crystals from atomistic computer simulation. Unlike previous approaches, the method can be applied at arbitrary temperatures and allows for a systematic extrapolation to the thermodynamic limit. It is applied to a $\Sigma11$ GB in a face centered cubic (FCC) Lennard-Jones crystal. At a constant density, the GB free energy shows a non-monotonic temperature dependence with a maximum at about half the melting temperature and the GB changes from a rigid to a rough interface with distinct finite size scaling above this temperature.