Stability of the hcp phase and temperature variation of the axial ratio of iron near Earth-core conditions

We theoretically document the stability of hcp iron for pressure-temperature conditions of the Earth's inner core by separately computing the electronic and phonon contributions to the free energy. These pseudopotential-based quasi-harmonic calculations reveal that the hcp phase remains stable...

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Veröffentlicht in:	Journal of physics. Condensed matter 2007-01, Vol.19 (1), p.016208-016208 (9)
Hauptverfasser:	Modak, P, Verma, A K, Rao, R S, Godwal, B K, Stixrude, L, Jeanloz, R
Format:	Artikel
Sprache:	eng
Schlagworte:	Alloys Condensed matter: structure, mechanical and thermal properties Exact sciences and technology Lattice dynamics Phonon states and bands, normal modes, and phonon dispersion Phonons and vibrations in crystal lattices Physics Structure of solids and liquids crystallography Structure of specific crystalline solids
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container_title	Journal of physics. Condensed matter
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creator	Modak, P Verma, A K Rao, R S Godwal, B K Stixrude, L Jeanloz, R
description	We theoretically document the stability of hcp iron for pressure-temperature conditions of the Earth's inner core by separately computing the electronic and phonon contributions to the free energy. These pseudopotential-based quasi-harmonic calculations reveal that the hcp phase remains stable compared to bcc and that the c/a ratio of lattice parameters exhibits only a modest temperature dependence at inner-core conditions.
doi_str_mv	10.1088/0953-8984/19/1/016208
format	Article
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Condensed matter</title><description>We theoretically document the stability of hcp iron for pressure-temperature conditions of the Earth's inner core by separately computing the electronic and phonon contributions to the free energy. 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subjects	Alloys Condensed matter: structure, mechanical and thermal properties Exact sciences and technology Lattice dynamics Phonon states and bands, normal modes, and phonon dispersion Phonons and vibrations in crystal lattices Physics Structure of solids and liquids crystallography Structure of specific crystalline solids
title	Stability of the hcp phase and temperature variation of the axial ratio of iron near Earth-core conditions
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