期刊
MATERIALS TRANSACTIONS
卷 47, 期 11, 页码 2706-2710出版社
JAPAN INST METALS & MATERIALS
DOI: 10.2320/matertrans.47.2706
关键词
grain boundary; modeling; software; coincident site lattice; tilt boundary; twist boundary; periodic model
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 Sigma 99 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.
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