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

Conference · Thu Oct 21 00:00:00 EDT 2010

DOI:https://doi.org/10.1117/12.867741· OSTI ID:1018771

Soules, T F; Gilmer, G H; Matthews, M J; Stolken, J S; Feit, M D

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.

• Research Organization: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 1018771
• Report Number(s): LLNL-PROC-461692; TRN: US201114%%319
• Resource Relation: Journal Volume: 7842; Conference: Presented at: SPIEL Laser Damage, Boulder, CO, United States, Sep 26 - Sep 29, 2010
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUMM MECHANICS
GENERAL PHYSICS
GLASS
LASERS
MELTING
MITIGATION
SILICA
STABILITY