The MS-Q Force Field for Ceramics; Application to the Quartz-Stishovite Phase Transition and to Silica Glass
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BibTeX
@MISC{Demiralp_thems-q,
author = {Ersan Demiralp and Tahir Cagin and William A. Goddard and III},
title = {The MS-Q Force Field for Ceramics; Application to the Quartz-Stishovite Phase Transition and to Silica Glass},
year = {}
}
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Abstract
In order to predict phase transitions in ceramics and minerals from molecular dynamics (MD) simulations, we have developed a new strategy for force fields 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; however, no three-body terms are used. This MS-Q potential is applied herein to SiO 2 where we find that it describes well four-coordinate and six-coordinate systems (such as quartz and stishovite), silica glass, and the pressure induced phase transition from quartz to stishovite. erd@wag.caltech.edu tahir@wag.caltech.edu wag@wag.caltech.edu 33-1 In principle, the phase transitions in minerals and ceramics can be predicted from first principles quantum mechanics (QM) and significant progress is being made along this line. 1\Gamma3 ...
Keyphrases
silica glass phase transition ms-q force field quartz-stishovite phase transition tahir wag charge equilibration ms-q potential short-range nonelectrostatic interaction molecular dynamic first principle two-body morse stretch potential force field six-coordinate system three-body term wag wag significant progress new strategy atomic configuration
