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Proceedings Paper

An assessment of molecular dynamic force fields for silica for use in simulating laser damage mitigation
Author(s): Thomas F. Soules; George H. Gilmer; Manyalibo J. Matthews; James S. Stolken; Michael D. Feit
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Paper Abstract

We compare force fields (FF's) that have been used in molecular dynamic (MD) simulations of silica in order to assess their applicability for use in simulating IR-laser damage mitigation. Although pairwise FF's obtained by fitting quantum mechanical calculations such as the BKS and CHIK potentials have been shown to reproduce many of the properties of silica including the stability of silica polymorphs and the densification of the liquid, we show that melting temperatures and fictive temperatures are much too high. Softer empirical force fields give liquid and glass properties at experimental temperatures but may not predict all properties important to laser mitigation experiments.

Paper Details

Date Published: 2 December 2010
PDF: 9 pages
Proc. SPIE 7842, Laser-Induced Damage in Optical Materials: 2010, 78420P (2 December 2010); doi: 10.1117/12.867741
Show Author Affiliations
Thomas F. Soules, Lawrence Livermore National Lab. (United States)
George H. Gilmer, Lawrence Livermore National Lab. (United States)
Manyalibo J. Matthews, Lawrence Livermore National Lab. (United States)
James S. Stolken, Lawrence Livermore National Lab. (United States)
Michael D. Feit, Lawrence Livermore National Lab. (United States)


Published in SPIE Proceedings Vol. 7842:
Laser-Induced Damage in Optical Materials: 2010
Gregory J. Exarhos; Vitaly E. Gruzdev; Joseph A. Menapace; Detlev Ristau; M. J. Soileau, Editor(s)

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