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Morse stretch potential charge equilibrium force field for ceramics: Application to the quartz-stishovite phase transition and to silica glass

Demiralp, Ersan and Çağin, Tahir and Goddard, William A., III (1999) Morse stretch potential charge equilibrium force field for ceramics: Application to the quartz-stishovite phase transition and to silica glass. Physical Review Letters, 82 (8). pp. 1708-1711. ISSN 0031-9007. http://resolver.caltech.edu/CaltechAUTHORS:DEMprl99

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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.


Item Type:Article
ORCID:
AuthorORCID
Çağin, Tahir0000-0002-3665-0932
Goddard, William A., III0000-0003-0097-5716
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).
Subject Keywords:MOLECULAR-DYNAMICS SIMULATIONS; 1ST-PRINCIPLES; PRESSURE; SYSTEMS; MELTS
Record Number:CaltechAUTHORS:DEMprl99
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:DEMprl99
Alternative URL:http://dx.doi.org/10.1103/PhysRevLett.82.1708
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:4346
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:21 Aug 2006
Last Modified:20 Apr 2017 20:32

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