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High pressure structural phase transition in zircon (ZrSiO4)
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
2008 (English)In: Joint 21st AIRAPT and 45th EHPRG International Conference on High Pressure Science and Technology, ISSN 1742-6588, Vol. 121, no PART 2Article in journal (Refereed) Published
Abstract [en]

We report on a full potential linear muffin-tin orbital calculation of the electronic structure of zircon at ambient conditions as well as under high pressure. The calculations reproduce the experimentally observed pressure induced phase transition from the zircon to scheelite structure. The calculated transition pressure of 8 GPa compares very well with the experimental value of about 10 GPa. Our calculated equation of state and the volume collapse associated with the crystallographic change are also in very good agreement with experiment.

Place, publisher, year, edition, pages
2008. Vol. 121, no PART 2
Keyword [en]
Ambient conditions, Equation of state, Experimental values, Linear muffin-tin orbitals, Pressure-induced phase transition, Scheelite structure, Structural phase transition, Transition pressure, Electronic structure, Equations of state, Tungstate minerals, Zircon
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-152161DOI: 10.1088/1742-6596/121/2/022014ISI: 000303157800057Scopus ID: 2-s2.0-84881220645OAI: oai:DiVA.org:kth-152161DiVA: diva2:751868
Conference
Joint 21st AIRAPT and 45th EHPRG International Conference on High Pressure Science and Technology; Catania; Italy; 17-21 September 2007
Note

QC 20141002

Available from: 2014-10-02 Created: 2014-09-23 Last updated: 2015-10-12Bibliographically approved

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