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Formation of sp(3) hybridized bonds and stability of CaCO3 at very high pressure
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
2007 (English)In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 98, no 26Article in journal (Refereed) Published
Abstract [en]

By performing ab initio electronic structure calculations, we observed a new high-pressure phase transition within the Pmcn structure of CaCO3. This transition is characterized by the change of the carbon's sp hybridization state and is driven by the intrinsic property of the carbon atom to form tetrahedral covalent bonds at high pressure. The formation of sp(3) hybridized bonds explains the stability of MgCO3 and CaCO3 at Earth's lower mantle pressure conditions and may serve as a criterion for searching new possible high-pressure phases of carbon bearing minerals.

Place, publisher, year, edition, pages
2007. Vol. 98, no 26
Keyword [en]
augmented-wave method, earths core, crystal-structure, lower mantle, carbon, phase, aragonite, sediments
Identifiers
URN: urn:nbn:se:kth:diva-16740DOI: 10.1103/PhysRevLett.98.268501ISI: 000247625100065Scopus ID: 2-s2.0-34547287505OAI: oai:DiVA.org:kth-16740DiVA: diva2:334783
Note
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2017-12-12Bibliographically approved

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