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

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。