An Assessment of Molecular Dynamic Force Fields for Silica for Use in Simulating Laser Damage Mitigation Page: 4 of 11
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1 23 4
j ; 7 8 9
6C +qiRe r3
qs, recuto Si-O 0-0 Si-Si
A(eV) B(A-) C(A6 ) A(eV) B(A- ) C(A6 ) A(eV) B(A- ) C(A6 )
BKS 2.4 11.0 18004 4.473 133.5 1388. 2.76 175 0 0 0
CHIK 1.910 11.0 27029 5.158 148.1 659.6 2.590 26.84 3150.1 2.852 626.8
Soules* 2.28 5.5 608.55 3.448 0 466.6 3.448 0 0 0 0
F =-2AB -eB(C-r) eB(C-r>) + q;qe 1
r 2 73
qs, res,,gf A(eV) B(A- ) C(A ) A(eV) B(A-1 ) C(A ) A(eV) B(A-1 ) C(A )
Takada 1.3 11.0 1.996 2.652 1.628 0.0233 1.373 3.791 0.0077 2.045 3.760
Figure 1. A graph of the Si-O force-fields (FF's) compared in this work along with the analytical expressions
for the FF's and the parameters used. Soules* is from ref. 4, Eq. 9 converted to present units and scaled by 0.65 with
the Si-Si short range repulsion set equal to 0.
-C"HIo E*= I 8I
~ - Soules E* =1.(D
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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/m1/4/: accessed January 22, 2019), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.