Morse stretch potential charge equilibrium force field for ceramics: Application to the quartz-stishovite phase transition and to silica glass
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.
Additional Information
© 1999 The American Physical Society. Received 7 July 1998. We thank Professor Tom Ahrens for helpful discussions. This research was initiated with support from Owens Corning and continued with support from DOE-ASCI. The facilities of the MSC are also supported by grants from NSF (CHE 95-22179), ARO/DURIP (Kiserow), BP Chemical, ARO-MURI (Kiserow), Exxon, Seiko-Epson, Asahi Chemical, Beckman Institute, Chevron Petroleum Technology Co., Chevron Chemical Co., NASA/Ames, NASA/JPL, ONR, Avery Dennison, and Chevron Research Technology Co. and Chevron Research Technology Co. Supplementary material available:—The comparisons of experimental structures and the results of NPT simulations at experimental temperatures for various silica polymorphs were shown in Ref. [18] (Table SI).Attached Files
Published - DEMprl99.pdf
Supplemental Material - DEMprl99suppREADME.txt
Supplemental Material - DEMprl99suppltable.ps
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2006-08-21Created from EPrint's datestamp field
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