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Molecular dynamics simulation of temperature-induced structural changes in cristobalite, coesite and amorphous silica

โœ Scribed by Akira Takada; P. Richet; C.R.A. Catlow; G.D. Price


Book ID
116670730
Publisher
Elsevier Science
Year
2008
Tongue
English
Weight
266 KB
Volume
354
Category
Article
ISSN
0022-3093

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A practical method to create optimized amorphous silicon and silica structures for molecular dynamics simulations is developed and tested. The method is based on the Wooten, Winer, and Weaire algorithm and combination of small optimized blocks to larger structures. The method makes possible to perfo