Abstract A method is presented adopting the phase coexistence technique within molecular dynamics simulations to identify the liquidus and solidus of binary systems. The Compositional Moving Interface method is applied to the case study of the Cu–Ni system and compared against a thermodynamic end-point model where the input parameters are determined using the same MD potential. This is a simple and powerful method to predict the solidus and liquidus boundary of a binary phase diagram for mixed systems calculated from the dynamics of a simulation.

中文翻译：

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在二元相图中识别液相线和固相线的分子动力学方法

摘要 提出了一种在分子动力学模拟中采用相共存技术识别二元体系液相线和固相线的方法。组合移动界面方法应用于 Cu-Ni 系统的案例研究，并与使用相同 MD 势确定输入参数的热力学终点模型进行比较。这是一种简单而强大的方法，可以预测根据模拟动力学计算的混合系统的二元相图的固相线和液相线边界。