Atomistic Simulation of Impurities Segregation to Free Surfaces of α-Al2O3

Autor:	M. S. Vlaskin, S. A. Kislenko, V. A. Kislenko
Rok vydání:	2019
Předmět:	010302 applied physics Surface (mathematics) Work (thermodynamics) 010304 chemical physics Dopant Chemistry Absolute value Molecular mechanics simulation 01 natural sciences Impurity Chemical physics 0103 physical sciences Monolayer Physical and Theoretical Chemistry Anisotropy
Zdroj:	High Energy Chemistry. 53:177-182
ISSN:	1608-3148 0018-1439
DOI:	10.1134/s0018143919030093
Popis:	Segregation of di- and trivalent impurities to the (00.1), (01.2) and (11.3) surfaces of α-Al2O3 has been investigated using molecular mechanics simulation. In this work, the focus has been on segregation energy calculations depending on impurity size, distance to the surface, and surface coverage. It has been shown the anisotropic segregation of dopants. The segregation energy to the most stable (00.1) surface has the lowest absolute value for all investigated impurities. For trivalent impurities at the (01.2) surface the dependence of the segregation energy on surface coverage has the minimum, which corresponds to the ordered arrangement of dopants. At the (11.3) surface the multilayer segregation has been observed, whereas at the (00.1) and (01.2) surfaces the model of monolayer segregation is acceptable in most studied cases.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::32d69db3292a3a83d15fbea72b52c102 https://doi.org/10.1134/s0018143919030093 Zobrazit plný text záznamu Plný text ve formátu PDF Plný text ve formátu HTML
Nepřihlášeným uživatelům se plný text nezobrazuje	K zobrazení výsledku je třeba se přihlásit.