Structure and Electrical Conductivity of Glasses 30Na2O–xV2O5–(70 – x)B2O3: Experiment and Molecular Dynamics with Self-Assembly Elements

The structure and properties of glasses in the 30Na 2 O– x V 2 O 5 –(70 – x )B 2 O 3 system for x varying from 30 to 47.5 mol % were studied using experimental approaches and non-constant force field molecular dynamics. The replacement of boron oxide by vanadium oxide was found to decrease the glass...

Full description

Saved in:
Bibliographic Details
Published in:Russian journal of inorganic chemistry 2021-03, Vol.66 (3), p.313-323
Main Authors: Saetova, N. S., Raskovalov, A. A., Il’ina, E. A., Antonov, B. D., Grzhegorzhevskii, K. V.
Format: Article
Language:English
Subjects:
Boron oxides
Chemistry
Chemistry and Materials Science
Dynamic structural analysis
Electrical resistivity
Electron transfer
Glass transition temperature
Inorganic Chemistry
Ion motion
Molecular dynamics
Molecular structure
Self-assembly
Structural models
Synthesis and Properties of Inorganic Compounds
Thermal stability
Vanadium oxides
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The structure and properties of glasses in the 30Na 2 O– x V 2 O 5 –(70 – x )B 2 O 3 system for x varying from 30 to 47.5 mol % were studied using experimental approaches and non-constant force field molecular dynamics. The replacement of boron oxide by vanadium oxide was found to decrease the glass transition temperature and the thermal stability of glasses. According to the results of infrared spectroscopy, over the whole range of concentrations studied, there is no significant changes in the type of structural groups that form the glass network. This conclusion is supported by the absence of abnormal changes in the concentration dependences of characteristic temperatures and conductivity, which monotonically increases with increasing V 2 O 5 content. The procedure of glass self-assembly from a melt in the non-constant force field molecular dynamic simulation was used for the first time to obtain the structural model. The interatomic distances between the vanadium cations and the trajectories of ion motion in the system were determined. The conductivity was found to be due to electron transfer.
ISSN:0036-0236
1531-8613
DOI:10.1134/S003602362103013X