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The influence of additions of Al and Si on the lattice stability of fcc and hcp Fe-Mn random alloys
Rhein Westfal TH Aachen.
Rhein Westfal TH Aachen.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.ORCID iD: 0000-0002-7563-1494
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
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2011 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 23, no 24, 246003- p.Article in journal (Refereed) Published
Abstract [en]

We have studied the influence of additions of Al and Si on the lattice stability of face-centred-cubic (fcc) versus hexagonal-closed-packed (hcp) Fe-Mn random alloys, considering the influence of magnetism below and above the fcc Neel temperature. Employing two different ab initio approaches with respect to basis sets and treatment of magnetic and chemical disorder, we are able to quantify the predictive power of the ab initio methods. We find that the addition of Al strongly stabilizes the fcc lattice independent of the regarded magnetic states. For Si a much stronger dependence on magnetism is observed. Compared to Al, almost no volume change is observed as Si is added to Fe-Mn, indicating that the electronic contributions are responsible for stabilization/destabilization of the fcc phase.

Place, publisher, year, edition, pages
Iop Publishing Ltd , 2011. Vol. 23, no 24, 246003- p.
National Category
Engineering and Technology
Identifiers
URN: urn:nbn:se:liu:diva-69173DOI: 10.1088/0953-8984/23/24/246003ISI: 000291152500019OAI: oai:DiVA.org:liu-69173DiVA: diva2:424315
Available from: 2011-06-17 Created: 2011-06-17 Last updated: 2017-12-11Bibliographically approved
In thesis
1. Theoretical Descriptions of Complex Magnetism in Transition Metals and Their Alloys
Open this publication in new window or tab >>Theoretical Descriptions of Complex Magnetism in Transition Metals and Their Alloys
2012 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

In this thesis, various methods for studying solids by simulations of quantummechanical equations, have been applied to transition metals and their alloys. Transition metals such as Fe, Ni, and Mn, are not only cornerstones in modern technology, but also key components in the very fabric of the Earth interior. Such systems show highly complex magnetic properties. As shown within this thesis, to understand and predict their properties from a microscopic level, is still a highly demanding task for the the quantum theory of solids. This is especially crucial at elevated temperature and pressure.

It is found that the magnetic degrees of freedom are inseparable from the structural, elastic and chemical properties of such alloy systems. This requires theoretical descriptions capable of handling this interplay. Such schemes are discussed and demonstrated.

Furthermore, the importance of the description of Coulomb correlation effects is demonstrated by DFT calculations and also by going beyond the one-electron description by the LDA+DMFT method.

It is also shown how magnetic interactions in the half-metallic compound NiMnSb can be manipulated by alloying. The stability of these alloys is  also evaluated in calculations, and verified by experimental synthesis at ambient conditions.

Place, publisher, year, edition, pages
Linköping: Linköping University Electronic Press, 2012. 130 p.
Series
Linköping Studies in Science and Technology. Dissertations, ISSN 0345-7524 ; 1452
National Category
Natural Sciences
Identifiers
urn:nbn:se:liu:diva-78781 (URN)978-91-7519-885-9 (ISBN)
Public defence
2012-06-14, Planck, Fysikhuset, Campus Valla, Linköpings universitet, Linköping, 13:15 (English)
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Supervisors
Available from: 2012-06-20 Created: 2012-06-20 Last updated: 2015-08-19Bibliographically approved

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