New software tools for the calculation and display of isolated and attached interfacial-energy minimizing particle shapes
New software tools for the calculation and display of isolated and attached interfacial-energy minimizing particle shapes
复制标题
DOI：
10.1007/s10853-012-6739-x
复制
发表时间：
2012-12-01
影响因子：
4.5
通讯作者：
Carter, W. Craig
中科院分区：
文献类型：
--
作者：
Zucker, Rachel V.;Chatain, Dominique;Carter, W. Craig
总结了现有的快速计算各向异性界面能最小形状的方法，并介绍了新的方法。提供了一个免费提供的，平台无关的软件的计算和显示的平衡几何形状的描述。该软件依赖于一种新的计算方法来快速找到平衡几何形状。它还具有图形用户界面，包括32个晶体学点群，以简化输入界面能及其相关的方向。当粒子完全封闭在单个界面（隔离）内时，软件将计算并提供武尔夫形状的可视化。当一个粒子被两个界面包围时，例如一个粒子在晶界上，软件会最小化它们的集体界面能;如果其中一个界面是平面的，计算会再现Winterbottom结构。当两个界面都是可变形的时，该软件提供了一种新的工具来计算颗粒形状和附着在其上的边界的变形，即使是高度各向异性的界面。讨论了由两个可变形界面包围的粒子的性质，并举例说明了软件的应用。在某些情况下，该软件可用作从显微镜观察推断相对界面能值的方法。
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.