Micro Scale and Bulk-Level (Polycrystalline) Simulations of Boron Carbide for Ceramic Matrix Composite Applications

Abstract

This study applied computational molecular dynamics (MD) to model crystalline boron carbide (B4C) using the Large-scale Atomic/Molecular Parallel Simulator software package. The Reax Potential Force Field was utilized at a strain rate of 107/s to evaluate micro-scaled mechanical behaviors of the material system. Then, the bulk– level (polycrystalline) behavior was evaluated using the relation between single crystal elasticity and the effective elastic behavior of polycrystalline materials. The simulations and analysis provide the link between the microscale and bulk-level performances of boron carbide, and the results at both length scales agree with the experimental data in the literature. The computational method can also be used to further develop strong and light-weight materials for aerospace, automotive, and military applications at relatively low costs of high-performance computational tools and higher throughput.