COMPUTER SIMULATION OF DEFECT STRUCTURE IN SILLIMANITE AND MULLITES

dc.contributor.author	Wondraczek L.
dc.contributor.author	Heide G.
dc.contributor.author	Kilo M.
dc.contributor.author	Nedeljkovic N.
dc.contributor.author	Borchardt G.
dc.contributor.author	Jackson R.A.
dc.date.accessioned	2021-06-03T06:25:18Z
dc.date.available	2021-06-03T06:25:18Z
dc.date.issued	2002
dc.identifier	https://elibrary.ru/item.asp?id=1357695
dc.identifier.citation	Physics and Chemistry of Minerals, 2002, 29, 5, 341-345
dc.identifier.issn	0342-1791
dc.identifier.uri	https://repository.geologyscience.ru/handle/123456789/28788
dc.description.abstract	Defect structure and the defect formation in mullites and sillimanites have been investigated using computer simulation techniques. From point defect chemistry and computer simulations, oxygen vacancies are identified as the majority defect responsible for oxygen transport in mullite. The defect formation energies are between 3 and 4 eV. Using supercell calculation methods, the random structure is identified to be stable in mullites, whereas the ordered structure can be confirmed to be more stable in sillimanite. An energy of 0.7-1.0 eV for the association of oxygen vacancies with cations is estimated.
dc.subject	MULLITE
dc.subject	SILLIMANITE
dc.subject	COMPUTER SIMULATION
dc.subject	DEFECT ENERGY
dc.title	COMPUTER SIMULATION OF DEFECT STRUCTURE IN SILLIMANITE AND MULLITES
dc.type	Статья

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