ElasTool: An automated toolkit for elastic constants calculation

We 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. ElasTool uses three kinds of strain-matrix sets, i.e., 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. ElasTool can efficiently compute both zero- and high-temperature elastic constants. We describe in detail 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 how to use the ElasTool package. ElasTool is useful for either the exploration of materials' elastic properties or high-throughput new materials screening and design. ElasTool is freely available on GitHub: https://github.com/elastool

本文介绍了ElasTool软件包，一款可自动计算任意二维（2D）与三维（3D）晶体体系二阶弹性常数（second-order elastic constants, SOECs）的自动化工具包。ElasTool采用三类应变矩阵集，即高效应变矩阵集（high-efficiency strain-matrix sets, OHESS）、通用线性独立耦合应变（universal linear-independent coupling strains, ULICS）以及全单元素应变矩阵集（all-single-element strain-matrix sets, ASESS），实现二阶弹性常数的自动化计算。ElasTool可高效计算零温与高温条件下的弹性常数。本文详细阐述了弹性常数的理论背景与计算方法、软件包的结构、安装及运行流程、输入/输出文件、控制参数，以及两个用于演示ElasTool使用方法的典型示例。ElasTool既可用于材料弹性性质的探索研究，也可应用于高通量新材料筛选与设计工作。ElasTool可在GitHub平台免费获取：https://github.com/elastool

搜集汇总

背景与挑战

背景概述

ElasTool是一个自动化工具包，用于计算二维和三维晶体系统的二阶弹性常数（SOECs），支持多种应变矩阵集，并能高效计算零温和高温弹性常数。该工具包适用于材料弹性性质探索和高通量新材料筛选与设计，可在GitHub上免费获取。