GBstudio: A builder software on periodic models of CSL boundaries for molecular simulation

Abstract

A new software GBstudio was developed for generating atomic coordinates in periodic grain boundary models composed two crystals. It was designed for modeling grain boundary structures in various geometries including coincident-site-lattice (CSL), tilt, and twist boundaries in easy and systematic ways. By this software. CSL boundaries of cubic crystals up to Σ99 can be constructed by selecting a few parameters in the candidate lists. Tilt and twist boundaries on representative rotation axes can also be generated in a similar way for cubic and non-cubic crystals. An editing menu is implemented to modify inappropriate atomic configuration at the boundary. The software is distributed via the Internet as a Java applet usable on web browsers. © 2006 The Japan Institute of Metals.