The Mystery of Boron Carbide
Boron Carbide ($B_4C$) is used in bulletproof jackets due to its hardness (30 GPa). However, it fails unexpectedly under high-velocity impact.
Figure 1: The Rhombohedral unit cell structure of Boron Carbide ($B_4C$).
Methodology
During my M.Sc., I utilized Density Functional Theory (DFT) codes (VASP, Gaussian) to model the atomic bonding and identify structural weaknesses.
Figure 2: Electron density mapping generated using VASP.
Discovery
- Bonding Analysis: Identified that specific weak B-B bonds in the inter-polyhedral chains cause structural collapse under high pressure.
Figure 3: Visualization of the crack plane propagation in the crystal lattice.
- Data Engineering: Implemented Python and SQL scripts for efficient bookkeeping of simulation results and literature data.
💻 Open Source Contribution
I have open-sourced the Python scripts used for plotting the XRD data and automating the VASP log parsing.