In:
Advanced Materials Research, Trans Tech Publications, Ltd., Vol. 39-40 ( 2008-4), p. 85-88
Abstract:
This work aims to explore possible applications of the ab initio molecular dynamics
(MD) in modeling of the soda-lime-silica (NCS) glass and melt doped with admixtures. Preparation of the basic glass (15.8 wt.% Na2O, 10.5 wt.% CaO, and 73.7 wt.% SiO2) by the MD simulation
from scratch is described. The structure analysis of the NCS glass is presented in the form of total and partial radial distribution functions (RDF), coordination numbers, and fractions of Qn units. The
reasonable first neighbor distances were obtained, even if a rather small basis set of electronic wavefunctions and softer pseudopotentials for atomic core regions were applied. All major discrepancies
in the first neighbor distances can be easily explained, and the results can be improved if needed. The Qn distribution shows higher disproportionation of Q3 than NMR and Raman experimental
data, however, it is lower than previous classical MD simulations.
Type of Medium:
Online Resource
ISSN:
1662-8985
DOI:
10.4028/www.scientific.net/AMR.39-40
DOI:
10.4028/www.scientific.net/AMR.39-40.85
Language:
Unknown
Publisher:
Trans Tech Publications, Ltd.
Publication Date:
2008
detail.hit.zdb_id:
2265002-7
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