An Assessment of Molecular Dynamic Force Fields for Silica for Use in Simulating Laser Damage Mitigation

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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 ... continued below

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Soules, T F; Gilmer, G H; Matthews, M J; Stolken, J S & Feit, M D October 21, 2010.

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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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PDF-file: 11 pages; size: 0.7 Mbytes

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  • Presented at: SPIEL Laser Damage, Boulder, CO, United States, Sep 26 - Sep 29, 2010

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  • Report No.: LLNL-PROC-461692
  • Grant Number: W-7405-ENG-48
  • Office of Scientific & Technical Information Report Number: 1018771
  • Archival Resource Key: ark:/67531/metadc834319

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  • October 21, 2010

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  • May 19, 2016, 3:16 p.m.

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  • Dec. 2, 2016, 8:21 p.m.

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Soules, T F; Gilmer, G H; Matthews, M J; Stolken, J S & Feit, M D. An Assessment of Molecular Dynamic Force Fields for Silica for Use in Simulating Laser Damage Mitigation, article, October 21, 2010; Livermore, California. (digital.library.unt.edu/ark:/67531/metadc834319/: accessed October 22, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.