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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
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:26 Dec 2012 08:58

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