用LAMMPS计算相界非平衡自由能
Nonequilibrium free-energy calculation of phase-boundaries using LAMMPS
摘要：
我们提出了一个指南来计算经典系统的相边界，使用动态克劳修斯-克拉珀龙积分（dCCI）的LAMMPS（大规模原子/分子大规模并行模拟器）代码内的方法。dCCI方法的优势在于它使用相对较短的单一非平衡模拟提供了跨越广泛热力学状态的共存曲线。我们描述了国家的最先进的非平衡自由能的方法，使我们能够计算吉布斯自由能在很宽的压力和/或温度的区间。我们详细介绍了dCCI方法，讨论了它在LAMMPS包中的实现，并提供了源代码，脚本，以及辅助文件。作为一个说明性的例子，我们确定了硅的相图的范围内的压力覆盖从0到15 GPa和温度低至400 K的液相，以获得相边界和三相点之间的金刚石，液体和β-Sn相。
英文摘要：
We present a guide to compute the phase-boundaries of classical systems using a dynamic Clausius-Clapeyron integration (dCCI) method within the LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) code. The advantage of the dCCI method is because it provides coexistence curves spanning a wide range of thermodynamic states using relatively short single non-equilibrium simulations. We describe the state-of-the-art of non-equilibrium free-energy methods that allow us to compute the Gibbs free-energy in a wide interval of pressure and/or temperature. We present the dCCI method in details, discuss its implementation in the LAMMPS package and make available source code, scripts, as well as auxiliary files. As an illustrative example, we determine the phase diagram of silicon in a range of pressures covering from 0 to 15 GPa and temperatures as low as 400 K up to the liquid phase, in order to obtain the phase boundaries and triple point between diamond, liquid and beta-Sn phases.
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