Ceramics-Silikáty 52 (2) 61-65 (2008)

THERMOCHEMICAL MODELLING AND AB INITIO MOLECULAR DYNAMICS SIMULATIONS OF CALCIUM ALUMINATE GLASSES

M. Liška, J. Macháček, P. Perichta, O. Gedeon, J. Pilát

Simple thermodynamic model, without any adjustable parameter, and ab initio molecular dynamics (MD) were used for the structural study of binary calcium aluminate glass xCaO•(1 - x)Al₂O₃, x = 1/3, 1/2, and 2/3. Both methods provided mutually comparable quantitative results in a reasonable agreement with the accessible experimental data and previous results of classical MD simulation. The obtained compositional trends are in agreement with the concept of the increase of Al/O coordination number (accompanied with formation of Al-triclusters) with the decreasing CaO content in the per-aluminous region.

Keywords: Aluminate glass, Ab initio molecular dynamics, Thermodynamic model, Structure