简介：Thestructuralpropertiesofjadeiteathighpressures(0.0001-30GPa)areinvestigatedusingplane-wavepseudopotentialdensityfunctionaltheorymethod.Asafunctionofpressure,themonocliniccellparameterswerecalculatedandthecompressibilitycoefficientsare0.0026,0.0023and0.0026GPa-1,respectively.Thebondlength,bondangleanddistortionvariationwerestudiedinordertoobtaintheinformationofpolyhedralcompression.Thepressure-volumeequationofstatewasconsideredinordertoobtainthebulkmodulusK0.ComparisonbetweenthecalculatedK0valuesandtheexperimentaldatasuggestedthatthemodelprovidesreasonableinsightsintocrystallographicandphysicalpropertiesofjadeite.
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