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

Published: 1 February 2020| Version 1 | DOI: 10.17632/snm7cx7vvf.1


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.



Universidade Estadual de Campinas, Brunel University


Boundary Element Method, Molecular Dynamics, Intergranular Fracture, Multiscale Analysis