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

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Title

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

Creator

  • 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

Contributor

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

Publisher

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

Date

  • Creation: 2010-10-21

Language

  • English

Description

  • 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

Subject

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

Source

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

Collection

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

Institution

  • Name: UNT Libraries Government Documents Department
    Code: UNTGD

Resource Type

  • Article

Format

  • Text

Identifier

  • 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