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Thermo-physical pro...
Thermo-physical properties of body-centered cubic iron-magnesium alloys under extreme conditions
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- Kadas, Krisztina (författare)
- KTH,Materialvetenskap,Applied Materials Physics, Department of Materials Science and Engineering, The Royal Institute of Technology, Stockholm
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- Ahuja, Rajeev (författare)
- Uppsala universitet,KTH,Materialvetenskap,Materialteori
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- Johansson, Börje (författare)
- Uppsala universitet,KTH,Materialvetenskap,Materialteori
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- Eriksson, Olle (författare)
- Uppsala universitet,Materialteori
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- Vitos, Levente (författare)
- Uppsala universitet,KTH,Materialvetenskap,Materialteori
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(creator_code:org_t)
- Elsevier BV, 2011
- 2011
- Engelska.
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Ingår i: Solid State Communications. - : Elsevier BV. - 0038-1098 .- 1879-2766. ; 151:3, s. 203-207
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- Using density functional theory formulated within the framework of the exact muffin-tin orbitals method, we investigate the thermo-physical properties of body-centered cubic (bcc) iron-magnesium alloys, containing 5 and 10 atomic % Mg, under extreme conditions, at high pressure and high temperature. The temperature effect is taken into account via the Fermi-Dirac distribution of the electrons. We find that at high pressures pure bcc iron is dynamically unstable at any temperature, having a negative tetragonal shear modulus (C'). Magnesium alloying significantly increases C' of Fe, and bcc Fe-Mg alloys become dynamically stable at high temperature. The electronic structure origin of the stabilization effect of Mg is discussed in detail. We show that the thermo-physical properties of a bcc Fe-Mg alloy with 5% Mg agree well with those of the Earth's inner core as provided by seismic observations. (C) 2010 Elsevier Ltd. All rights reserved.
Ämnesord
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Nyckelord
- Fe alloys
- Elasticity
- Dynamical stability
- Ab initio
- Condensed matter physics
- Kondenserade materiens fysik
- Physics
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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