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Ab initio equation of state for the body-centered-cubic phase of iron at high pressure and temperature
KTH, Skolan för teknikvetenskap (SCI), Teoretisk fysik, Kondenserade materiens teori.ORCID-id: 0000-0001-7531-3210
KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik.
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2008 (Engelska)Ingår i: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 78, nr 10Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

The solid inner core of the Earth consists mostly of iron. There is accumulating evidence that, at the extreme pressures and temperatures of the deep Earth interior, iron stabilizes in the body-centered-cubic phase. However, experimental study of iron at those conditions is very difficult at best. We demonstrate that our ab initio approach is capable of providing volumetric data on iron in very good agreement with experiment at low temperature and high pressure. Since our approach treats high-temperature effects explicitly, this allows us to count on similar precision also at high temperature and high pressure. We perform ab initio molecular-dynamics simulations at a number of volume-temperature conditions and compute the corresponding pressures. These points are then fitted with an equation of state. A number of parameters are computed and compared with existing data. The obtained equation of state for high pressure and temperature nonmagnetic body-centered-cubic phase allows the computation of properties of iron under extreme conditions of the Earth's inner core.

Ort, förlag, år, upplaga, sidor
2008. Vol. 78, nr 10
Nyckelord [en]
earth-core conditions, total-energy calculations, augmented-wave, method, situ x-ray, inner-core, in-situ, melting curve, basis-set, solids, au
Identifikatorer
URN: urn:nbn:se:kth:diva-17860DOI: 10.1103/PhysRevB.78.104107ISI: 000259690400024Scopus ID: 2-s2.0-52249117890OAI: oai:DiVA.org:kth-17860DiVA, id: diva2:335905
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QC 20100525Tillgänglig från: 2010-08-05 Skapad: 2010-08-05 Senast uppdaterad: 2017-12-12Bibliografiskt granskad

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Belonoshko, Anatoly B.

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Belonoshko, Anatoly B.Johansson, Börje
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Kondenserade materiens teoriTillämpad materialfysik
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Physical Review B. Condensed Matter and Materials Physics

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