Fully transferable interatomic potentials for large-scale computer simulations of simple metal oxides: Application to MgO

摘要: Large scale computer simulations (those involving explicit consideration of a large number atoms and/or very long simulation times) are needed in order to get proper understanding many material properties (phase transitions, transport properties, etc.). Given the computational cost associated with ab initio electronic structure codes, materials science and geoscience would greatly benefit from availability transferable, parameterized interatomic potentials. In this work, taking $\mathrm{MgO}$ as test material, we show that fully transferable potential models may indeed be generated, by combining physically motivated analytical form for an force-matching procedure obtain parameters. The is based on ionic model interactions, incorporates many-body effects, reflect high sensitivity charge distribution oxide anion (and related such polarizabilities, etc.) coordination environment. It shown describe accurately atomic interactions arbitrary environments, so interionic electron transfer neglected. Close agreement results demonstrated bulk extreme pressure, at point extended defects, planar surfaces corners edges clusters.