A molecular dynamics study of Li-doped borate glasses
نویسندگان
چکیده
The objective of this work is to investigate the effect of alkali content and temperature on the microstructure of lithium borate glasses, xLi2O · (1 − x)B2O3. We have applied the molecular dynamics technique with Ewald summation and periodic boundary conditions to a collection of ca. 256 particles confined within a primitive cubic cell and interacting through a BornMayer-Huggins type of potential augmented with three-body angular terms. The results of this study have been discussed in relation to experimental structural data obtained by NMR and infrared spectroscopies.
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