Interatomic potential for the structure and energetics of tetrahedrally coordinated silica polymorphs

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Jianguo Yu, Simon R. Phillpot, and Susan B. Sinnott
Department of Materials Science and Engineering, University of Florida, Gainesville, Florida 32611-6400, USA

Received 30 January 2007; revised 23 April 2007; published 19 June 2007

Weintroduce a many-body fixed-charge potential optimized for tetrahedral silica. Thepotential is used to investigate the crystal structures and energeticsof six tetrahedrally coordinated silica polymorphs ( alpha - and beta -quartz, alpha -and beta -cristobalite, beta -tridymite, and coesite). The structural parameters of thedifferent phases are found to be well-reproduced. Most importantly, theground state of the silica polymorphs is reproduced correctly. Theresults are compared with previous electronic structure calculations and withthe results of other empirical potentials.

URL:	http://link.aps.org/doi/10.1103/PhysRevB.75.233203
DOI:	10.1103/PhysRevB.75.233203
PACS:	61.43.Bn; 61.82.Fk; 68.05.Cf; 68.18.Fg 61.43.Bn Structural modeling of disordered solids including serial-addition models, computer simulation 61.82.Fk Radiation effects on semiconductors 68.05.Cf Structure: measurements and simulations (liquid-liquid interfaces) 68.18.Fg Structure, measurements and simulations (LB films on liquids) YEAR: 2007
KEYWORDS:	potential energy functions, polymorphism, crystal structure, quartz, ground states

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