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Molecular Dynamics Simulation of the Structure of Borate Glasses
Author(s) -
INOUE HIROYUKI,
AOKI NORIAKI,
YASUI ITARU
Publication year - 1987
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/j.1151-2916.1987.tb05729.x
Subject(s) - molecular dynamics , boron , diffraction , dynamics (music) , distribution (mathematics) , molecular geometry , materials science , radial distribution function , crystallography , chemical physics , chemistry , physics , computational chemistry , statistical physics , molecule , mathematics , optics , mathematical analysis , organic chemistry , acoustics
The structures of borate glasses have been simulated by use of molecular dynamics. A new type of potential calculated by means of the intermediate neglect of differential overlap (INDO) method and a three‐body potential were introduced into the molecular dynamics simulation. Boroxyl rings and diborate groups have been successfully reproduced in the structure models obtained from the present molecular dynamics simulation. Calculated radial distribution functions agreed well with the observed one obtained from X‐ray diffraction data. The distribution of O–B–O and B–O–B bond angles is also given.