Computational Materials Science: Boron Carbide
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. ...