论文标题
Elastool：用于弹性常数计算的自动工具包
ElasTool: An automated toolkit for elastic constants calculation
论文作者
论文摘要
我们在这里提出，Elastool软件包是一种自动化工具包，用于计算任何两（2D）和三维（3D）晶体系统的二阶弹性常数（SOEC）。它可以利用三种类型的应变基质组：高效率应变 - 矩阵集（OHESS），通用线性无关的耦合菌株（ULICS）和全单元素元素应变 - 马trix套件（ASES）自动计算SOEC。 Elastool以自动方式可以处理零和高温弹性常数。详细描述了弹性常数的理论背景和计算方法，包装结构，安装和运行，输入/输出文件，控制参数和两个代表性的Elastool示例。 Elastool对于探索材料的弹性特性或高通量新材料设计很有用。 Elastool也可以在我们的网站上找到：www.matdesign.cn。
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.
