Structural phase transitions in boron carbide under stress

Abstract

Structural transitions in boron carbide B4C under stress were studied by means of first-principles molecular dynamics in the framework of density functional theory. The behavior depends strongly on degree of non-hydrostatic stress. Under hydrostatic stress continuous bending of the three-atom C–B–C chain was observed up to 70 GPa. The presence of non-hydrostatic stress activates abrupt reversible chain bending, which is displacement of the central boron atom in the chain with the formation of weak bonds between this atom and atoms in the nearby icosahedra. Such structural change can describe a possible reversible phase transition in dynamical loading experiments. High non-hydrostatic stress achieved in uniaxial loading leads to disordering of the initial structure. The formation of carbon chains is observed as one possible transition route.