Quantum and Classical Molecular Dynamics Simulation of Boron Carbide Behavior Under Pressure

P Korotaev and A Kuksin and P Pokatashkin and A Yanilkin, SHOCK COMPRESSION OF CONDENSED MATTER - 2015, 1793, 070014 (2017).

DOI: 10.1063/1.4971602

We present the study of boron carbide behavior under pressure using a multiscale approach. Both quantum and classical molecular dynamics simulations are implemented at this work. Specific phase transitions of boron carbide: chain bending and disordering are discussed and stress- phase diagram is constructed. Interatomic angular dependent potential is obtained. We present a study of grain slipping along amorphous zones, as this phenomenon is to be investigated for the construction of the microscopic model of deformation under shock wave loading.

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