Thermochemical modelling and Ab initio molecular dynamics simulations of calcium aluminate glasses Liška M. / Marek Liška, Jan Macháče, Peter Perichta, Ondrej Gedeon, Jan Pilát
; 60018390  ; 60021588 Perichta Peter ; 061000 ; 60021588 ; 101336076
Ceramics - Silikáty . Vol. 52, Iss. 2 (2008), s. 61-65
ISSN 08625468

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.
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