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Thermochemical modelling and Ab initio molecular dynamics simulations of calcium aluminate glasses
Title statement Thermochemical modelling and Ab initio molecular dynamics simulations of calcium aluminate glasses Liška M. / Marek Liška, Jan Macháče, Peter Perichta, Ondrej Gedeon, Jan Pilát Main entry-name Liška, Marek Another responsib. Macháče, Jan Perichta, Peter, 1962- Z1 (Author) - MTF Ústav materiálov Gedeon, Ondrej Pilát, Jan ISSN 08625468 Annotation 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. In Ceramics - Silikáty. -- Vol. 52, Iss. 2 (2008), s. 61-65 Form, Genre Article URL http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&eid=2-s2.0-54249153848&origin=inward Document kind RBX - článok z periodika In databases
SCOPUS: 2-s2.0-54249153848
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Number of the records: 1