Počet záznamov: 1
Thermochemical modelling and Ab initio molecular dynamics simulations of calcium aluminate glasses
Údaje o názve Thermochemical modelling and Ab initio molecular dynamics simulations of calcium aluminate glasses Liška M. / Marek Liška, Jan Macháče, Peter Perichta, Ondrej Gedeon, Jan Pilát Záhlavie-meno Liška, Marek Ďal.zodpovednosť Macháče, Jan Perichta, Peter, 1962- Z1 (Autor) - MTF Ústav materiálov Gedeon, Ondrej Pilát, Jan ISSN 08625468 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. In Ceramics - Silikáty. -- Vol. 52, Iss. 2 (2008), s. 61-65 Forma, žáner Article URL http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&eid=2-s2.0-54249153848&origin=inward Druh dok. RBX - článok z periodika V databázach
SCOPUS: 2-s2.0-54249153848rok vydania rok metriky IF IF Q (best) SJR SJR Q (best) 2008 2008 0.644 Q2 0.287 Q2 
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Počet záznamov: 1