New software tools for the calculation and display of isolated and attached interfacial-energy minimizing particle shapes

摘要

Existing methods to rapidly compute interface-energy minimizing shapes with anisotropy are collected and clarified, and new methods are introduced. A description of freely available, platform-independent software for the computation and display of equilibrium geometries is provided. The software relies on a new computational method to rapidly find equilibrium geometries. It also features a graphical user interface and includes the 32 crystallographic point groups to simplify inputting interfacial energies and their associated orientations. When a particle is completely enclosed within a single interface (isolated), the software computes and provides visualization for Wulff shapes. When a particle is enclosed by two interfaces, such as a particle at a grain boundary, the software minimizes their collective interfacial energy; if one of the interfaces is planar, the computation reproduces the Winterbottom construction. When both interfaces are deformable, the software provides a new tool for calculating the particle shape and the distortions of boundaries that are attached to it, even for highly anisotropic interfaces. The properties of particles bounded by two deformable interfaces are discussed, and applications of the software are illustrated. In some cases, the software can be used as a method to infer values of relative interfacial energies from a microscopic observation.