An assessment of molecular dynamic force fields for silica for use in simulating laser damage mitigation

Thomas F. Soules; George H. Gilmer; Manyalibo J. Matthews; James S. Stolken; Michael D. Feit

doi:10.1117/12.867741

2 December 2010 An assessment of molecular dynamic force fields for silica for use in simulating laser damage mitigation

Thomas F. Soules, George H. Gilmer, Manyalibo J. Matthews, James S. Stolken, Michael D. Feit

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Proceedings Volume 7842, Laser-Induced Damage in Optical Materials: 2010; 78420P (2010) https://doi.org/10.1117/12.867741
Event: Laser Damage Symposium XLII: Annual Symposium on Optical Materials for High Power Lasers, 2010, Boulder, Colorado, United States

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.

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Thomas F. Soules, George H. Gilmer, Manyalibo J. Matthews, James S. Stolken, and Michael D. Feit "An assessment of molecular dynamic force fields for silica for use in simulating laser damage mitigation", Proc. SPIE 7842, Laser-Induced Damage in Optical Materials: 2010, 78420P (2 December 2010); https://doi.org/10.1117/12.867741

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