BONDING AND DYNAMICS OF MG IN PYROPE: A THEORETICAL INVESTIGATION

dc.contributor.author	Winkler B.
dc.contributor.author	Milman V.
dc.contributor.author	Akhmatskaya E.V.
dc.contributor.author	Nobes R.H.
dc.date.accessioned	2021-01-30T12:21:15Z
dc.date.available	2021-01-30T12:21:15Z
dc.date.issued	2000
dc.identifier	https://elibrary.ru/item.asp?id=13962631
dc.identifier.citation	American Mineralogist, 2000, 85, 3, 608-612
dc.identifier.issn	0003-004X
dc.identifier.uri	https://repository.geologyscience.ru/handle/123456789/24063
dc.description.abstract	The bonding and dynamics of Mg in pyrope are investigated using density functional theory calculations. The potential which the Mg experiences is highly anisotropic and in one direction is strongly anharmonic. Frequencies corresponding to displacements of a Mg atom along various directions have been obtained from frozen phonon calculations. From the shape of the computed potential, it follows that there is no subsite dodecahedral ordering of the Mg around the 24c site in pyrope.
dc.title	BONDING AND DYNAMICS OF MG IN PYROPE: A THEORETICAL INVESTIGATION
dc.type	Статья

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