Physics – Condensed Matter – Materials Science
Scientific paper
2011-08-25
J. Chem. Phys. 135, 234512 (2011)
Physics
Condensed Matter
Materials Science
9 pages, 4 tables, 9 figures
Scientific paper
10.1063/1.3668603
We extend the program potfit, which generates effective atomic interaction potentials from ab initio data, to electrostatic interactions and induced dipoles. The potential parametrization algorithm uses the Wolf direct, pairwise summation method with spherical truncation. The polarizability of oxygen atoms is modeled with the Tangney-Scandolo interatomic force field approach. Due to the Wolf summation, the computational effort in simulation scales linearly in the number of particles, despite the presence of electrostatic interactions. Thus, this model allows to perform large-scale molecular dynamics simulations of metal oxides with realistic potentials. Details of the implementation are given, and the generation of potentials for SiO2 and MgO is demonstrated. The approach is validated by simulations of microstructural, thermodynamic and vibrational properties of liquid silica and magnesia.
Beck Philipp
Brommer Peter
Roth Johannes
Trebin Hans-Rainer
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