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Naji, M. |
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Motta, Antonella |
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Aletan, Dirar |
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Mohamed, Tarek |
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Ertürk, Emre |
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Taccardi, Nicola |
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Kononenko, Denys |
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Petrov, R. H. | Madrid |
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Alshaaer, Mazen | Brussels |
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Bih, L. |
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Casati, R. |
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Muller, Hermance |
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Kočí, Jan | Prague |
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Šuljagić, Marija |
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Kalteremidou, Kalliopi-Artemi | Brussels |
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Azam, Siraj |
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Ospanova, Alyiya |
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Blanpain, Bart |
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Ali, M. A. |
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Popa, V. |
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Rančić, M. |
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Ollier, Nadège |
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Azevedo, Nuno Monteiro |
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Landes, Michael |
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Rignanese, Gian-Marco |
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Probert, Matthew Ian James
University of York
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (8/8 displayed)
- 2019Simultaneous Prediction of the Magnetic and Crystal Structure of Materials Using a Genetic Algorithmcitations
- 2019Effective modelling of the Seebeck coefficient of Fe2VAlcitations
- 2016Experimental and density functional study of Mn doped Bi2Te3 topological insulatorcitations
- 2016Experimental and density functional study of Mn doped Bi2Te3 topological insulatorcitations
- 2011Crystal structure prediction for iron as inner core material in heavy terrestrial planetscitations
- 2010An ab initio study of xenon retention in α-quartzcitations
- 2007Quantitative LEED I-V and ab initio study of the Si(111)-3x2-Sm surface structure and the missing half-order spots in the 3x1 diffraction patterncitations
- 2003Improving the convergence of defect calculations in supercells: An ab initio study of the neutral silicon vacancycitations
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article
Crystal structure prediction for iron as inner core material in heavy terrestrial planets
Abstract
<p>The relative stability of different crystal structures for pure Fe under applied pressure is calculated from quantum mechanics, using the highly accurate APW+ lo method. In the pressure range of 0-100 TPa, we corroborate the prediction that iron adopts subsequently the bcc, hcp, fcc, hcp and bcc structures. In contrast to previous studies, we identify a family of stacking fault structures that are competing with the ground state structure at all pressures. Implications for the properties of the inner core of the Earth and heavy terrestrial exoplanets are discussed. (C) 2011 Elsevier B.V. All rights reserved.</p>