SDSC Supercomputer Simulations Aid in Solving Boron Carbide Mystery

Published December 17, 2019

[Enlarge] A: The longstanding mystery: Raman spectrum of amorphized boron carbide contains unexplained new peaks (green) B: A multiscale model showing layout of proposed mechanistic rationale and length scales of transmission electron microscopy (TEM) and Raman laser-size. C: Density functional theory (DFT)-simulated Raman spectra demonstrating origins of new Raman spectral peaks of boron carbide.  Credit: High-Pressure Deformation and Amorphization in Boron Carbide in the Journal of Applied Physics (2019) (DOI:10.1063/1.5091795)

Boron carbide is one of the hardest materials on earth yet also very lightweight, which explains why it has been used in making vehicle armor and body protection for soldiers. Building upon decades of research on how to make boron carbide even more efficient, an engineering team at the University of Florida (UF) has been conducting supercomputer simulations to better understand the nanoscale level deformation mechanisms of this important material.

The research, which primarily used the Comet supercomputer at the San Diego Supercomputer Center (SDSC) at UC San Diego along with the Stampede and Stampede2 systems at the Texas Advanced Computing Center (TACC), may ultimately provide insight into better protective mechanisms for vehicle and soldier armor after further testing and development.

The study, using fundamental physics principles including quantum mechanics, was published earlier this year in an article called High-Pressure Deformation and Amorphization in Boron Carbide in the Journal of Applied Physics. Access to Comet was provided by a grant from the National Science Foundation’s Extreme Science and Engineering Discovery Environment, or XSEDE.

“Our research provided new insights and an excellent way of analyzing the root cause of catastrophic failure at high pressure induced by high-velocity impacts,” said UF Professor Ghatu Subhash of Mechanical and Aerospace Engineering. “Although boron carbide has several desirable properties, under high-velocity projectile impacts it suffers from a deleterious phenomenon called amorphization, where its crystal structure collapses in nanometer-sized regions within the materials.”

Amorphization is the precursor for cracks in the armor, which may cause eventual catastrophic failure.

Researchers were able to do large-scale and multi-scale modeling of icosahedral-boron rich solids, the class of crystallographic structure to which boron carbide belongs. “Our simulations ran over three times faster per core when we switched from local workstations to Comet, and today our knowledge pertaining to material behavior of icosahedral ceramics has been elevated to a level that is second to none,” said Amnaya Awasthi, a postdoctoral researcher who co-authored the study.

About SDSC

As an Organized Research Unit of UC San Diego, SDSC is considered a leader in data-intensive computing and cyberinfrastructure, providing resources, services, and expertise to the national research community, including industry and academia. SDSC supports hundreds of multidisciplinary programs spanning a wide variety of domains, from earth sciences and biology to astrophysics, bioinformatics, and health IT. SDSC’s petascale Comet supercomputer is a key resource within the National Science Foundation’s XSEDE (Extreme Science and Engineering Discovery Environment) program.