Gibbs free-energy calculations based on density functional theory have been used to determine the possible source of failure of boron carbide just above the Hugoniot elastic limit (HEL). A range of B4C polytypes is found to be stable at room pressure. The energetic barrier for shock amorphization of boron carbide is by far the lowest for the B12(CCC) polytype, requiring only 6□□GPa≈P(HEL) for collapse under hydrostatic conditions. The results clearly demonstrate that the collapse of the B12(CCC) phase leads to segregation of B12 and amorphous carbon in the form of 2-3 nm bands along the (113) lattice direction, in excellent agreement with recent transmission electron microscopy results.
|Original language||English (US)|
|Journal||Physical review letters|
|State||Published - 2006|
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)