Názvové údaje : Thermochemical modelling and Ab initio molecular dynamics simulations of calcium aluminate glasses Liška M. / Marek Liška, Jan Macháče, Peter Perichta, Ondrej Gedeon, Jan Pilát Variant(y) hesla : \q1013 \d Liška Marek \q ; 60018390  %continue : \q1013 \d Macháče Jan \q ; 60021588 \q12*stu_us_auth*1 stu115304 \q \q1013 stu_us_auth*stu115304 \d Perichta Peter \q ; 061000 \q1013 \d Gedeon Ondrej \q ; 60021588 \q1013 \d Pilát Jan \q ; 101336076 In : \q12**1 stu170482 \q %continue : Ceramics - Silikáty %continue : . Vol. 52, Iss. 2 (2008), s. 61-65 ISSN : ISSN 08625468 Predmet : \q1013 \d Article \q Anotácia : 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. URL : http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&eid=2-s2.0-54249153848&origin=inward Druh dok. : článok z periodika