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Phase stability and elastic properties of the NAL and CF phases in the NaMg2Al5SiO12 system from first principles
-
Kenji Kawai
und
Taku Tsuchiya
Veröffentlicht/Copyright:
2. April 2015
Abstract
New hexagonal aluminous (NAL) phase and orthorhombic calcium-ferrite (CF) type phase are considered to be major mantle components of the mid-ocean ridge basalt (MORB) at pressure and temperature conditions in the lower mantle, which can potentially host alkali elements with large ionic radii. The high-pressure stability and elastic properties of both NAL and CF phases are therefore of fundamental importance for understanding the fate of subducted MORB. Here we report those properties of the NaMg2Al5SiO12 system studied by means of the first-principles computation method. NAL was found to transform to the CF phase at 39.6 GPa, accompanied by discontinuities in density (+1.8%), as well as compressional wave (-0.2%), shear wave (+0.9%), and bulk sound (-1.0%) velocities. The property of subducted MORB was evaluated using these results, and the velocity contrast between pyrolite and MORB of ~ -5% was found to be quite comparable to the shear velocity anomaly observed for seismic scatterers at depths from 1100 to 1800 km. However, since the transformation of the NAL to CF phase within MORB produces insignificant increases in the seismic velocities, it would be seismologically undetectable. On the other hand, the anisotropy change associated with the phase transition is significant and could be seismically detectable using observations such as shear wave splitting measurements since the CF phase is considerably more anisotropic compared to the NAL phase.
Keywords : Elastic property; phase transition; new aluminous (NAL) phase; calcium ferrite (CF) phase; first principle
Received: 2011-6-14
Accepted: 2011-11-12
Published Online: 2015-4-2
Published in Print: 2012-2-1
© 2015 by Walter de Gruyter Berlin/Boston
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Schlagwörter für diesen Artikel
Elastic property;
phase transition;
new aluminous (NAL) phase;
calcium ferrite (CF) phase;
first principle
Artikel in diesem Heft
- Redetermination of the structure of 5C pyrrhotite at low temperature and at room temperature
- Thermal elastic behavior of CaSiO3-walstromite: A powder X-ray diffraction study up to 900 °C
- Magnesiohögbomite-2N4S: A new polysome from the central Sør Rondane Mountains, East Antarctica
- Hanjiangite, a new barium-vanadium phyllosilicate carbonate mineral from the Shiti barium deposit in the Dabashan region, China
- Combined neutron and X-ray diffraction determination of disorder in doped zirconolite-2M
- Focused ion beam preparation and characterization of single-crystal samples for high-pressure experiments in the diamond-anvil cell
- Phase stability and elastic properties of the NAL and CF phases in the NaMg2Al5SiO12 system from first principles
- Redistribution of REE, Y, Th, and U at high pressure: Allanite-forming reactions in impure meta-quartzites (Sesia Zone, Western Italian Alps)
- MAS NMR measurements and ab initio calculations of the 29Si chemical shifts in dumortierite and holtite
- Aluminum ordering and clustering in Al-rich synthetic phlogopite: {1H} → 29Si CPMAS HETCOR spectroscopy and atomistic calculations
- Cell assemblies for reproducible multi-anvil experiments (the COMPRES assemblies)
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- Adolfpateraite, K(UO2)(SO4)(OH)(H2O), a new uranyl sulphate mineral from Jáchymov, Czech Republic
- Amorphous materials: Properties, structure, and durability
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