Molecular dynamics simulation of an anomaly in the temperature widths of the glass transition for low modifier alkali borate glasses

CJ Wilkinson and A Potter and A DeCeanne and M Affatigato and S Feller, PHYSICS AND CHEMISTRY OF GLASSES-EUROPEAN JOURNAL OF GLASS SCIENCE AND TECHNOLOGY PART B, 60, 7-9 (2019).

DOI: 10.13036/17533562.60.1.031

It has previously been found that, for low alkali contents in borate glass systems, JM(2)O center dot B2O3, there is an anomalous variation with J of the temperature width of the glass transition, as determined experimentally by differential scanning calorimetry. We have used molecular dynamics to simulate the glass transition in lithium, sodium and caesium borates, and we have obtained temperature widths of the glass transition that are in good agreement with the experimental trends. In the experimental and simulation results, there is a large increase in the temperature width for the lithium borate system around J=0.05, which does not occur for the corresponding caesium system. The sodium system showed an intermediate result. Possible physical reasons for the phenomena are discussed, and it appears that the majority of the effect is based on the size of the alkali ion.

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