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Molecular Dynamic Calculations of A Sodium Borosilicate Glass Structure
Author(s) -
SOULES THOMAS F.,
VARSHNEYA ARUN K.
Publication year - 1981
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.1151-2916.1981.tb10246.x
Subject(s) - borosilicate glass , boron , sodium , sodium oxide , oxygen , silicon , oxygen atom , ion , coordination number , tetrahedron , chemistry , inorganic chemistry , borate glass , materials science , mineralogy , crystallography , molecule , oxide , organic chemistry
The structure of seven sodium borosilicate glasses was calculated using molecular dynamics. Consistent with Zachariasen's rules of glass formation, silicon and boron were found to form a continuous near‐random network of SiO 4 , BO 3 , and BO 4 polyhedra linked to each other at corners, whereas sodium ions occupied interstitial sites only. The most probable coordination of oxygen around sodium was five. There were roughly six oxygen atoms around an oxygen, nearly independent of the glass composition. The trigonal to tetrahedral conversion of boron with the addition of sodium agreed with the NMR results. The glasses studied showed no tendency to form boroxol groups.