Composition-structure-properties relationship of lithium-calcium borosilicate glasses studied by molecular dynamics simulation

YT Shih and JH Jean, CERAMICS INTERNATIONAL, 44, 11554-11561 (2018).

DOI: 10.1016/j.ceramint.2018.03.216

The composition-structure-properties relationship of the lithium-calcium borosilicate (LCBS) glasses, which have a composition of 0.4(l-x)Li2O- xCaO-0.6(l-y)B2O3-ySiO(2) with x in the range of 0-1 and y in the range of 0.33-0.83, is investigated by the molecular dynamics (MD) simulation with the Buckingham potential. The structure of the silicon- oxygen tetrahedron is relatively independent of the glass compositions; however, the structure of the boron-oxygen polyhedron and the local environment around the modifier cations change significantly with increasing SiO2/B2O3 ratio (K) and CaO content. The relationships between glass composition and simulated linear thermal expansion coefficient (alpha(L)), glass transition temperature (T-g), self- diffusivity (D), activation energy of electrical conductivity (Ea(sigma)) and fragility (m) are strongly affected by the change of glass network structure, and consistent with those of experimental results.

Return to Publications page