Multiscale model of the role of grain boundary structures in the dynamic intergranular failure of polycrystal aggregates

This is the supplementary material required to reproduce the findings of the refereed paper. Instructions for the data acquisition of the meshed polycrystalline structure used in this work are provided. The LAMMPS scripts for the minimization energy and failure tests are described in detail. In order to use these scripts, all the grain boundaries are listed with adequate information to be reproduced using the GBstudio. The data of the grain boundary energy and failure criterion is presented in some interactive Matlab figures. Finally, the simulations of atomistic and mesoscale failure shown in this article.本数据集为复现同行评审论文研究结论所需的补充材料。本文提供了本研究中使用的网格化多晶结构（meshed polycrystalline structure）的数据采集指南。文中详细阐述了用于能量最小化与失效测试的LAMMPS脚本。为使用该类脚本，所有晶界(grain boundary)均已附带完整信息，可通过GBstudio完成复现。晶界能与失效准则的相关数据以交互式Matlab图形形式予以呈现。最后，本文展示了原子尺度与介观尺度失效过程的模拟结果。