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Equation of state and elastic properties of face-centered cubic FeMg alloy at ultrahigh pressures from first-principles
Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska högskolan.
Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska högskolan.
Bayerisches Geoinstitut, Inversität Bayreuth, D-95440 Bayreuth, Germany.
Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska högskolan.
2010 (engelsk)Inngår i: Earth and Planetary Science Letters, ISSN 0012-821X, E-ISSN 1385-013X, Vol. 293, nr 1-2, s. 130-134Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

We have ca1culated the equation of state and elastic properties of face-centered cubic Fe and Fe-rich FeMg alloy at ultrahigh pressures from first principles using the Exact Muffin-Tin Orbitals method. The results show that adding Mg into Fe influences strongly the equation of state, and cause a large degree of softening of the elastic constants, even at concentrations as small as 1-2 at. %. Moreover, the e1astic anisotropy increases, and the effect is higher at higher pressures.

sted, utgiver, år, opplag, sider
2010. Vol. 293, nr 1-2, s. 130-134
Emneord [en]
Ab initio, Elasticity, equation of state, iron, magnesium, Earths inner core, Pressure
HSV kategori
Identifikatorer
URN: urn:nbn:se:liu:diva-53906DOI: 10.1016/j.epsl.2010.02.032ISI: 000277217100013OAI: oai:DiVA.org:liu-53906DiVA, id: diva2:293284
Merknad
Original Publication: Christian Asker, U. Kargén, L. Dubrovinsky and Igor Abrikosov, Equation of state and elastic properties of face-centered cubic FeMg alloy at ultrahigh pressures from first-principles, 2010, Earth and Planetary Science Letters, (293), 1-2, 130-134. http://dx.doi.org/10.1016/j.epsl.2010.02.032 Copyright: Elsevier Science B.V., Amsterdam. http://www.elsevier.com/ Tilgjengelig fra: 2010-02-11 Laget: 2010-02-11 Sist oppdatert: 2017-12-12
Inngår i avhandling
1. Effects of disorder in metallic systems from First-Principles calculations
Åpne denne publikasjonen i ny fane eller vindu >>Effects of disorder in metallic systems from First-Principles calculations
2010 (engelsk)Doktoravhandling, med artikler (Annet vitenskapelig)
Abstract [en]

In this thesis, quantum-mechanical calculations within density-functional theory on metallic systems are presented. The overarching goal has been to investigate effects of disorder. In particular, one of the properties investigated is the bindingenergy shifts for core electrons in binary alloys using different theoretical methods. These methods are compared with each other and with experimental results. One such method, the so-called Slater-Janak transition state method relies on the assumption that the single-particle eigenvalues within density-functional theory are linear functions of their respective occupation number. This assumption is investigated and it is found that while the eigenvalues to a first approximation show linear behavior, there are also nonlinearities which can influence the core-level binding energy shifts.

Another area of investigation has been iron based alloys at pressures corresponding to those in the Earth’s inner core. This has been done for the hexagonal close packed and face entered cubic structures. The effects of alloying iron with magnesium and nickel on the equation of state as well on the elastic properties have been investigated. The calculations have shown that the hexagonal close packed structure in FeNi is more isotropic than the face-centered cubic structure, and that adding Mg to Fe has a large impact on the elastic properties.

Finally, the effects of disorder due to thermal motion of the atoms have been investigated through ab-initio molecular dynamics simulations. Within the limits of this method and the setup, it is found that the face-centered cubic structure of molybdenum can be dynamically stabilized at high temperature, leading to a metastable structure, on the average. The dynamical stabilization of face-centered cubic molybdenum also rendered it possible to accurately calculate the lattice stability relative to the body-centered cubic phase. Inclusion of temperature effects for the lattice stability using ab-initio molecular dynamics simulations resolves the disagreement between ab-initio calculations and thermochemical methods.

sted, utgiver, år, opplag, sider
Linköping: Linköping University Electronic Press, 2010. s. 126
Serie
Linköping Studies in Science and Technology. Dissertations, ISSN 0345-7524 ; 1299
Emneord
Iron, Nickel, Magnesium, Manganese, Molybdenum, Zirconium, Elastic Constants, High pressure, Earth's core, Density-functional theory, Ab-initio, First-Principles, Core-level shifts, Molecular Dynamics, Phonons, Dynamical Instability
HSV kategori
Identifikatorer
urn:nbn:se:liu:diva-53584 (URN)978-91-7393-445-9 (ISBN)
Disputas
2010-03-12, Planck, Fysikhuset, Campus Valla, Linköpings universitet, Linköping, 10:15 (engelsk)
Opponent
Veileder
Tilgjengelig fra: 2010-02-11 Laget: 2010-01-25 Sist oppdatert: 2010-03-29bibliografisk kontrollert

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