ABSTRACT

The Frenkel–Ladd technique, since its development in 1984, is a powerful and popular method for computing free energies of crystalline solid phases. While the original paper by Frenkel and Ladd computed free energy of face-centred cubic solid made up of hard spheres, the technique has been progressively refined and applied to compute free energies of a variety of systems including Lennard–Jones solid, metals, colloidal systems, molecular solids, etc. Recent articles have shown how the computations can be carried out using popular molecular dynamics packages such as LAMMPS and GROMACS. In this article, we review the original and all the subsequent developments of the Frenkel–Ladd technique and present various expressions in a uniform and consistent manner.

摘要

Frenkel-Ladd 技术自 1984 年开发以来，是计算结晶固相自由能的一种强大且流行的方法。虽然 Frenkel 和 Ladd 的原始论文计算了由硬球组成的面心立方固体的自由能，但该技术已逐步完善并应用于计算各种系统的自由能，包括 Lennard-Jones 固体、金属、胶体系统、分子固体等。最近的文章展示了如何使用流行的分子动力学软件包（如 LAMMPS 和 GROMACS）进行计算。在本文中，我们回顾了 Frenkel-Ladd 技术的原始和所有后续发展，并以统一和一致的方式呈现各种表达式。