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Stability of the bo...
Stability of the body-centered-tetragonal phase of Fe at high pressure : Ground-state energies, phonon spectra, and molecular dynamics simulations
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- Belonoshko, Anatoly B. (författare)
- KTH,Kondenserade materiens teori
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- Isaev, E. I. (författare)
- Uppsala universitet,Fysiska institutionen,Condensed Matter Theory Group
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- Skorodumova, Natalia V. (författare)
- Uppsala universitet,Fysiska institutionen,Condensed Matter Theory Group
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- Johansson, Börje (författare)
- Uppsala universitet,KTH,Tillämpad materialfysik,Fysiska institutionen,Condensed Matter Theory Group
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(creator_code:org_t)
- 2006
- 2006
- Engelska.
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 74:21
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- It is well established that at a pressure of several megabars and low temperature Fe is stable in the hexagonal-close-packed (hcp) phase. However, there are indications that on heating a high-pressure hcp phase of Fe transforms to a less dense (open structure) phase. Two phases have been suggested as candidates for these high-temperature stable phases: namely, body-centered-cubic and body-centered-tetragonal (bct) phases. We performed first-principles molecular dynamics and phonon analysis of the bct Fe phase and demonstrated its dynamical instability. This allows us to dismiss the existence of the bct Fe phase under the high-pressure high-temperature conditions of the Earth's inner core.
Ämnesord
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Nyckelord
- brillouin-zone integrations
- augmented-wave method
- x-ray-diffraction
- earths core
- in-situ
- atomistic simulation
- cubic phase
- inner-core
- iron
- elasticity
- Physics
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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