Thermochemical modelling and ab initio molecular dynamics simulations of calcium aluminate glasses

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F08%3A00020062" target="_blank" >RIV/60461373:22310/08:00020062 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Thermochemical modelling and ab initio molecular dynamics simulations of calcium aluminate glasses
Original language description
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.
Czech name
Termodynamické modelování a ab initio simulace molekulové dynamiky vápenatohlinitých skel
Czech description
ab initio; termodynamický model, hlinitá skla

Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
JH - Ceramics, fire-proof materials and glass
OECD FORD branch
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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2008
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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