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

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


  • Author: Soules, T F
    Creator Type: Personal
  • Author: Gilmer, G H
    Creator Type: Personal
  • Author: Matthews, M J
    Creator Type: Personal
  • Author: Stolken, J S
    Creator Type: Personal
  • Author: Feit, M D
    Creator Type: Personal


  • Sponsor: United States. Department of Energy.
    Contributor Type: Organization


  • Name: Lawrence Livermore National Laboratory
    Place of Publication: Livermore, California
    Additional Info: Lawrence Livermore National Laboratory (LLNL), Livermore, CA


  • Creation: 2010-10-21


  • English


  • Content Description: 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.
  • Physical Description: PDF-file: 11 pages; size: 0.7 Mbytes


  • Keyword: Mitigation
  • Keyword: Melting
  • Keyword: Glass
  • Keyword: Stability
  • STI Subject Categories: 71 Classical And Quantumm Mechanics, General Physics
  • Keyword: Lasers
  • Keyword: Silica


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


  • Name: Office of Scientific & Technical Information Technical Reports
    Code: OSTI


  • Name: UNT Libraries Government Documents Department
    Code: UNTGD

Resource Type

  • Article


  • Text


  • 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