Molecular dynamics study of pressure-induced transition in MgF2

Please use this identifier to cite or link to this item: https://scholarbank.nus.edu.sg/handle/10635/97247

DC Field	Value
dc.title	Molecular dynamics study of pressure-induced transition in MgF2
dc.contributor.author	Nga, Y.A.
dc.contributor.author	Ong, C.K.
dc.date.accessioned	2014-10-16T09:33:01Z
dc.date.available	2014-10-16T09:33:01Z
dc.date.issued	1993
dc.identifier.citation	Nga, Y.A.,Ong, C.K. (1993). Molecular dynamics study of pressure-induced transition in MgF2. Journal of Chemical Physics 98 (4) : 3240-3245. ScholarBank@NUS Repository.
dc.identifier.issn	00219606
dc.identifier.uri	http://scholarbank.nus.edu.sg/handle/10635/97247
dc.description.abstract	The pressure-induced structural phase transition of MgF2 is studied for the first time by constant-pressure molecular dynamics. Our results demonstrate the transformation from low symmetry rutile structure to CaF 2-type structure under high pressure, which is in agreement with the experimental observation. Details of atomic configurations evolving with pressure have been examined and a mechanism for the rutile-flourite transition has been proposed. © 1993 American Institute of Physics.
dc.source	Scopus
dc.type	Article
dc.contributor.department	PHYSICS
dc.description.sourcetitle	Journal of Chemical Physics
dc.description.volume	98
dc.description.issue	4
dc.description.page	3240-3245
dc.identifier.isiut	NOT_IN_WOS
Appears in Collections:	Staff Publications

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