Pre- and Post-Processing Tools to Create and Characterize Particle-Based Composite Model Structures

Abstract : Microstructural heterogeneities, such as voids, cracks, and grain boundaries, dictate the macroscopic materials properties as well as its response to the thermal and mechanical loading that occurs in most applications and technologies. Simulating these materials at the microscale requires sophisticated computational tools to efficiently build and analyze the structures. This work describes a suite of computational tools developed to both create coarse-grain composite model structures and characterize their structure and material properties. The US Army Research Laboratory's Composite Model Builder and Analysis Toolkit leverages the existing parallel communication framework within the Large-scale Atomic/Molecular Massively Parallel Simulator and/or the Python mpi4py library to efficiently process systems containing billions of particles, thus enabling the study of microstructural heterogeneity in composite materials.