论文标题
NACL-KCL系统中的固体相位平衡
Solid-solid phase equilibria in the NaCl-KCl system
论文作者
论文摘要
固体溶液，结构有序但组成无序的混合物可以形成盐，金属甚至有机化合物。 NACL-KCL系统在657°C和505°C之间的所有组合物上构成了实心溶液。该系统低于505°C的临界温度，表现出与富含Na的岩石相共存的差距。我们使用半宽规范的Widom方法计算该区域中的相图，该方法平均通过虚拟粒子传输。我们通过与热力学整合计算出的自由能进行比较来验证我们的结果，并推断临界点的位置。该计算可以很好地重现实验相图，并说明了如何计算构成固定溶液的材料的固体平衡和化学电位，包括在可稳定条件下的固体平衡和化学电位。
Solid solutions, structurally ordered but compositionally disordered mixtures, can form for salts, metals, and even organic compounds. The NaCl-KCl system forms a solid solution at all compositions between 657°C and 505°C. Below a critical temperature of 505°C, the system exhibits a miscibility gap with coexisting Na-rich and K-rich rocksalt phases. We calculate the phase diagram in this region using the semi-grand canonical Widom method, which averages over virtual particle transmutations. We verify our results by comparison with free energies calculated from thermodynamic integration and extrapolate the location of the critical point. The calculations reproduce the experimental phase diagram remarkably well and illustrate how solid-solid equilibria and chemical potentials, including those at metastable conditions, can be computed for materials that form solid solutions.
