Computer simulation of point defects and oxygen migration in

Autor:	N V Moseev
Rok vydání:	1998
Předmět:	Crystallography Materials science chemistry Mechanics of Materials Chemical physics Modeling and Simulation chemistry.chemical_element Ionic crystal General Materials Science Condensed Matter Physics Oxygen Crystallographic defect Computer Science Applications
Zdroj:	Modelling and Simulation in Materials Science and Engineering. 6:343-347
ISSN:	1361-651X 0965-0393
DOI:	10.1088/0965-0393/6/4/003
Popis:	Point-defect formation energies were calculated using a molecular static method in a Mott-Littleton approximation for defects in ionic crystals. Energy barriers for oxygen migration in metal-oxygen planes were determined. The results obtained are compared with the experimental ones and those previously calculated for .
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::9a2d4f74a073b33f14dde2905494b6ad https://doi.org/10.1088/0965-0393/6/4/003 Zobrazit plný text záznamu