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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.

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Both quantum mechanical and molecular-dynamics (MD) simulations of α-boron are done at this work. Angular dependent interatomic potential (ADP) for boron is obtained using force-matching technique. Fitting data are based on ab initio results within  −20..100 GPa pressure range and temperatures up to 2000 K. Characteristics of α-boron, obtained using ADP potential such as bond lengths at equilibrium condition, bulk modulus, pressure-volume relations, Gruneisen coefficient, thermal expansion coefficient are in good agreement with both ab initio data, obtained in this work and known experimental data. As an example of application, the propagation of shock waves through a single crystal of α-boron is also explored by large-scale MD simulations.