A THEORETICAL INVESTIGATION OF THE RELATIVE STABILITIES OF FE-FREE CLINOZOISITE AND ORTHOZOISITE

dc.contributor.author	Winkler B.
dc.contributor.author	Milman V.
dc.contributor.author	Nobes R.H.
dc.date.accessioned	2021-03-30T10:40:27Z
dc.date.available	2021-03-30T10:40:27Z
dc.date.issued	2001
dc.identifier	https://www.elibrary.ru/item.asp?id=872526
dc.identifier.citation	Physics and Chemistry of Minerals, 2001, 28, 7, 471-474
dc.identifier.issn	0342-1791
dc.identifier.uri	https://repository.geologyscience.ru/handle/123456789/27172
dc.description.abstract	The relative stabilities of orthozoisite, Ca2Al3[O\|OH\|Si2O7\|SiO4], space group Pnma, and the monoclinic polymorph, clinozoisite, space group P21/m, have been investigated using calculations based on density functional theory. It is found that orthozoisite is more stable than clinozoisite by about 1 kJ mol−1 at zero pressure in the athermal limit. The bulk moduli of the two polymorphs have been calculated to be Bortho=117.5(1.7) GPa and Bclino=136(4) GPa.
dc.subject	QUANTUM MECHANICAL CALCULATIONS
dc.subject	FE-FREE CLINOZOISITE
dc.subject	ORTHOZOISITE
dc.title	A THEORETICAL INVESTIGATION OF THE RELATIVE STABILITIES OF FE-FREE CLINOZOISITE AND ORTHOZOISITE
dc.type	Статья

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