ISSN 0862-5468 (Print), ISSN 1804-5847 (online) 

Ceramics-Silikáty 44, (3) 98 - 103 (2000)


THEORETICAL MODELING OF (001) α-ALUMINA SURFACE
 
Turi Nagy Ladislav 1, Liška Marek 2, Michalková Andrea 1, Časný Marián 3
 
1 Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská cesta 9, 842 36 Bratislava, Slovak Republic
2 Joint Glass Laboratory of Institute of Inorganic Chemistry and Faculty of Industrial Technologies, University Trenčín, Martina Rázusa 10, 911 01 Trenčín, Slovak Republic
3 Department of Inorganic Chemistry, Faculty of Natural Sciences, Comenius University, Mlynská Dolina, 842 36 Bratislava, Slovak Republic

The structure of (001) surface of α−alumina was modeled using empirical pair−wise 6−12 type potential. The surface energy, the quality of the top atomic plane, the statical relaxation of ten top atomic planes and the computational conditions needed for correct modeling of this type of surface were determined.


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