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First-principles solution to the problem of Mo lattice stability
Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska högskolan.
Applied Materials Physics, Department of Material Science and Engineering, The Royal Institute of Technology, Stockholm.
Linköpings universitet, Tekniska högskolan. Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik.
Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska högskolan.
2008 (engelsk)Inngår i: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 77, nr 220102(R)Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

The energy differences between the ground state body-centered structure and closed-packed face-centered structure for transition metals in the middle of the series show unusually large disagreements when they are obtained by the thermochemical approach based on the analysis of experimental data or by first-principles electronic structure calculations. Considering a typical example, the lattice stability of Mo, we present a solution to this long-standing problem. We carry out ab initio molecular dynamics simulations for the two phases at high temperature and show that the configurational energy difference approaches the value derived by means of the thermochemical approach. The main contribution to the effect comes from the modification of the canonical band structure due to anharmonic thermal motion at high temperature.

 

sted, utgiver, år, opplag, sider
2008. Vol. 77, nr 220102(R)
HSV kategori
Identifikatorer
URN: urn:nbn:se:liu:diva-12560DOI: 10.1103/PhysRevB.77.220102OAI: oai:DiVA.org:liu-12560DiVA, id: diva2:1710
Merknad
Original publication: C. Asker, A. B. Belonoshko, A. S. Mikhaylushkin and I. A. Abrikosov, First-principles solution to the problem of Mo lattice stability, 2008, Physical Review B, (77), 220102(R). Copyright: The America Physical Society, http://prb.aps.org/Tilgjengelig fra: 2008-09-15 Laget: 2008-09-15 Sist oppdatert: 2017-12-14
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: 2020-02-19bibliografisk kontrollert

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