Computer simulation of extended defects in metals

Title of program: GRAINS Catalogue Id: ACQY_v1_0 Nature of problem The program is designed to determine the atomistic structure of extended defects in crystals with cubic structure, and their interactions with point defects. The extended defects which can be studied are grain boundaries, twin boundaries, free surfaces, cracks and dislocations. In addition, elementary aspects of grain boundary sliding can be studied. Versions of this program held in the CPC repository in Mendeley Data ACQY_v1_0; GRAINS; 10.1016/0010-4655(71)90023-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)程序名称：GRAINS 目录编号：ACQY_v1_0 研究问题概述 本程序旨在解析立方结构晶体中扩展缺陷（extended defects）的原子级结构，及其与点缺陷（point defects）的相互作用。可研究的扩展缺陷类型包括晶界（grain boundaries）、孪晶界（twin boundaries）、自由表面（free surfaces）、裂纹与位错（dislocations）。此外，还可探究晶界滑移（grain boundary sliding）的基础特性。 Mendeley Data平台CPC知识库中收录的本程序存档版本：ACQY_v1_0；GRAINS；10.1016/0010-4655(71)90023-3 本程序源自贝尔法斯特女王大学馆藏的CPC程序库（1969-2019年）