liu.seSearch for publications in DiVA
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • oxford
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
First-principles solution to the problem of Mo lattice stability
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
Applied Materials Physics, Department of Material Science and Engineering, The Royal Institute of Technology, Stockholm.
Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
2008 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 77, no 220102(R)Article in journal (Refereed) 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.

 

Place, publisher, year, edition, pages
2008. Vol. 77, no 220102(R)
National Category
Natural Sciences
Identifiers
URN: urn:nbn:se:liu:diva-12560DOI: 10.1103/PhysRevB.77.220102OAI: oai:DiVA.org:liu-12560DiVA: diva2:1710
Note
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/Available from: 2008-09-15 Created: 2008-09-15 Last updated: 2017-12-14
In thesis
1. Effects of disorder in metallic systems from First-Principles calculations
Open this publication in new window or tab >>Effects of disorder in metallic systems from First-Principles calculations
2010 (English)Doctoral thesis, comprehensive summary (Other academic)
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.

Place, publisher, year, edition, pages
Linköping: Linköping University Electronic Press, 2010. 126 p.
Series
Linköping Studies in Science and Technology. Dissertations, ISSN 0345-7524 ; 1299
Keyword
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
National Category
Condensed Matter Physics Other Physics Topics
Identifiers
urn:nbn:se:liu:diva-53584 (URN)978-91-7393-445-9 (ISBN)
Public defence
2010-03-12, Planck, Fysikhuset, Campus Valla, Linköpings universitet, Linköping, 10:15 (English)
Opponent
Supervisors
Available from: 2010-02-11 Created: 2010-01-25 Last updated: 2010-03-29Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Authority records BETA

Asker Göransson, ChristianMikhaylushkin, Arkady S.Abrikosov, Igor A.

Search in DiVA

By author/editor
Asker Göransson, ChristianMikhaylushkin, Arkady S.Abrikosov, Igor A.
By organisation
Theoretical PhysicsThe Institute of Technology
In the same journal
Physical Review B. Condensed Matter and Materials Physics
Natural Sciences

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 534 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • oxford
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf