Ab initio equation of state for the body-centered-cubic phase of iron at high pressure and temperature
2008 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 78, no 10Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2008. Vol. 78, no 10
earth-core conditions, total-energy calculations, augmented-wave, method, situ x-ray, inner-core, in-situ, melting curve, basis-set, solids, au
IdentifiersURN: urn:nbn:se:kth:diva-17860DOI: 10.1103/PhysRevB.78.104107ISI: 000259690400024ScopusID: 2-s2.0-52249117890OAI: oai:DiVA.org:kth-17860DiVA: diva2:335905
QC 201005252010-08-052010-08-05Bibliographically approved