ElasTool：弹性常数计算自动化工具包
ElasTool: An automated toolkit for elastic constants calculation
摘要：
我们在这里提出，ElasTool软件包，一个自动化的工具包，用于计算任何二维（2D）和三维（3D）晶体系统的二阶弹性常数（SOEC）。它可以利用三种应变矩阵集，高效应变矩阵集（OHESS），通用的线性无关耦合应变（ULICS）和全单元素应变矩阵集（ASESS）的SOEC自动计算。ElasTool可以自动处理零温和高温弹性常数。详细介绍了弹性常数的理论背景和计算方法、ElasTool软件包的结构、安装和运行、输入输出文件、控制参数以及两个典型实例。ElasTool可用于探索材料的弹性特性或高通量新材料设计。ElasTool也可以在我们的网站上找到：www.matdesign.cn。
英文摘要：
We here present, the ElasTool package, an automated toolkit for calculating the second-order elastic constants (SOECs) of any two- (2D) and three-dimensional (3D) crystal systems. It can utilize three kinds of strain-matrix sets, the high-efficiency strain-matrix sets (OHESS), the universal linear-independent coupling strains (ULICS) and the all-single-element strain-matrix sets (ASESS) to calculate the SOECs automatically. In an automatic manner, ElasTool can deal with both zero- and high-temperature elastic constants. The theoretical background and computational method of elastic constants, the package structure, the installation and run, the input/output files, the controlling parameters, and two representative examples of ElasTool are described detailedly. ElasTool is useful for either the exploration of materials' elastic properties or high-throughput new materials design. ElasTool is also available at our website: www.matdesign.cn.
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