Number of the records: 1
Thermochemical modelling and Ab initio molecular dynamics simulations of calcium aluminate glasses
SYS 0074419 005 20250404135224.0 022 $a 08625468 024 70
$a 2-s2.0-54249153848 $2 SCOPUS 024 70
$2 DOI 024 70
$2 SCOPUS_INTID 100 1-
$a Liška, Marek $u 60018390 $U 60018390 $Y 60018390 245 1-
$a Thermochemical modelling and Ab initio molecular dynamics simulations of calcium aluminate glasses $f Liška M. / $c Marek Liška, Jan Macháče, Peter Perichta, Ondrej Gedeon, Jan Pilát 520 $a 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. 655 $a Article 700 1-
$a Macháče, Jan $u 60021588 $U 60021588 $Y 60021588 700 1-
$7 stu_us_auth*stu115304 $a Perichta, Peter, $d 1962- $u 061000 $r Z1 $4 aut $U MTF Materiálovotechnologická fakulta $T MTF Ústav materiálov $X 53194 $U M1000 $Y 81 700 1-
$a Gedeon, Ondrej $u 60021588 $U 60021588 $Y 60021588 700 1-
$a Pilát, Jan $u 101336076 $U 101336076 $Y 101336076 773 0-
$w stu_us_cat*stu170482 $t Ceramics - Silikáty $7 nnas $d 2008 $g Vol. 52, Iss. 2 (2008), s. 61-65 856 9-
$u http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&eid=2-s2.0-54249153848&origin=inward $a $T=Priamy link $W=_new $XDL=1
Number of the records: 1