Condensed Matter Physics, 2001, vol. 4, No. 1(25), p. 119-132, English
DOI:10.5488/CMP.4.1.119

Title: A MOLECULAR DYNAMICS STUDY OF Li-DOPED BORATE GLASSES
Author(s): Ch.-P.E.Varsamis, A.Vegiri, E.I.Kamitsos (Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, 48 Vas.Constantinou Ave., 11635 Athens, Greece)

The objective of this work is to investigate the effect of alkali content and temperature on the microstructure of lithium borate glasses, $x$Li$_2$O${}\cdot{}$$(1-x)$B$_2$O$_3$. 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 Born-Mayer-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.

Key words: molecular dynamics, lithium borate glasses
PACS: 71.15.Pd, 61.43.Fs, 81.05.Kf

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