Angular dependent potential for alpha-boron and large-scale molecular dynamics simulations
P Pokatashkin and A Kuksin and A Yanilkin, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 23, 045014 (2015).
Both quantum mechanical and molecular-dynamics (MD) simulations of alpha-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 alpha-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 alpha-boron is also explored by large-scale MD simulations.
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