Stackhouse, S and Brodholt, JP (2008) Elastic properties of the post-perovskite phase of Fe2O3 and implications for ultra-low velocity zones. PHYS EARTH PLANET IN , 170 (3-4) 260 - 266. 10.1016/j.pepi.2008.07.010.
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The properties of the post-perovskite phase of Fe2O3 have been investigated using both the generalized gradient approximation (GGA) and GGA + U methods. The low-spin post-perovskite phase is found to have monoclinic symmetry. While GGA and GGA + U predict very different spin transition pressures, bulk elastic properties are found to be similar. Linear mixing of the elastic properties of the post-perovskite phase of Fe2O3 with those previously calculated for the MgSiO3 phase shows that the properties of ferric-iron-enriched post-perovskite are compatible with seismic constraints for ultra-low velocity zones. Agreement with observations for ultra-low velocity zones is further increased if they are presumed to be hotter than normal mantle. (C) 2008 Elsevier B.V. All rights reserved.
|Title:||Elastic properties of the post-perovskite phase of Fe2O3 and implications for ultra-low velocity zones|
|Keywords:||Ab initio, Post-perovskite, Ferric iron, Ultra-low velocity zones, CORE-MANTLE BOUNDARY, TOTAL-ENERGY CALCULATIONS, EARTHS LOWER MANTLE, WAVE BASIS-SET, HIGH-PRESSURE, AB-INITIO, D''-LAYER, MGSIO3 PEROVSKITE, SPIN TRANSITIONS, CENTRAL-PACIFIC|
|UCL classification:||UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Earth Sciences|
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