Morse stretch potential charge equilibrium force field for ceramics: Application to the quartz-stishovite phase transition and to silica glass
Ersan Demiralp, Tahir Çağın, William A. Goddard III
1999Phys. Rev. Lett., 82(8), 1708-1711191cited
Abstract
To predict phase transitions in ceramics and minerals from molecular dynamics simulations, we have developed a force field in which the charges are allowed to readjust instantaneously to the atomic configurations. These charges are calculated using the charge equilibration (QEq) method. In addition to electrostatics, a two-body Morse stretch potential is included to account for short-range nonelectrostatic interactions. This MS-Q potential is applied herein to SiO_2, where we find that it describes well the fourfold coordinated and sixfold coordinated systems (such as quartz and stishovite), silica glass, and the pressure-induced phase transition from quartz to stishovite.
Group Members
Cite this publication
Demiralp, E., Çağın, T., & III, W. A. G. (1999). Morse stretch potential charge equilibrium force field for ceramics: Application to the quartz-stishovite phase transition and to silica glass. *Phys. Rev. Lett.*, *82*(8), 1708-1711. https://doi.org/10.1103/physrevlett.82.1708