Morse Stretch Potential Charge Equilibrium Force Field for Ceramics: Application to the Quartz-Stishovite Phase Transition and to Silica Glass Academic Article uri icon

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 SiO2where 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. 1999 The American Physical Society.

published proceedings

  • Physical Review Letters

altmetric score

  • 3

author list (cited authors)

  • Demiralp, E., ain, T., & Goddard, W. A.

citation count

  • 163

complete list of authors

  • Demiralp, Ersan||Çağin, Tahir||Goddard, William A

publication date

  • February 1999