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Recent progress in simulations of the paramagnetic state of magnetic materials
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. National University of Science and Technology MISIS, Russia.
National University of Science and Technology MISIS, Russia.
Linköping University, Department of Science and Technology, Media and Information Technology. Linköping University, Faculty of Science & Engineering.
National University of Science and Technology MISIS, Russia; National Research Tomsk State University, Russia; SB RAS, Russia.
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2016 (English)In: Current opinion in solid state & materials science, ISSN 1359-0286, E-ISSN 1879-0348, Vol. 20, no 2, 85-106 p.Article, review/survey (Refereed) PublishedText
Abstract [en]

We review recent developments in the field of first-principles simulations of magnetic materials above the magnetic order disorder transition temperature, focusing mainly on 3d-transition metals, their alloys and compounds. We review theoretical tools, which allow for a description of a system with local moments, which survive, but become disordered in the paramagnetic state, focusing on their advantages and limitations. We discuss applications of these theories for calculations of thermodynamic and mechanical properties of paramagnetic materials. The presented examples include, among others, simulations of phase stability of Fe, Fe-Cr and Fe-Mn alloys, formation energies of vacancies, substitutional and interstitial impurities, as well as their interactions in Fe, calculations of equations of state and elastic moduli for 3d-transition metal alloys and compounds, like CrN and steels. The examples underline the need for a proper treatment of magnetic disorder in these systems. (C) 2015 Elsevier Ltd. All rights reserved.

Place, publisher, year, edition, pages
PERGAMON-ELSEVIER SCIENCE LTD , 2016. Vol. 20, no 2, 85-106 p.
Keyword [en]
Paramagnetic state; Magnetic materials; First-principles simulations
National Category
Physical Sciences Electrical Engineering, Electronic Engineering, Information Engineering
Identifiers
URN: urn:nbn:se:liu:diva-127416DOI: 10.1016/j.cossms.2015.07.003ISI: 000372760600003OAI: oai:DiVA.org:liu-127416DiVA: diva2:925580
Note

Funding Agencies|Ministry of Education and Science of the Russian Federation [14.Y26.31.0005]; Tomsk State University Academic D.I. Mendeleev Fund Program [8.1.18.2015]; Swedish Foundation for Strategic Research (SSF) program SRL Grant [10-0026]; Swedish Research Council (VR) [621-2011-4426, 621-2011-4417]; Program of Fundamental Research of State Academies of Sciences [III.23.1.2]

Available from: 2016-05-02 Created: 2016-04-26 Last updated: 2016-07-08

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Available from 2018-04-01 13:15

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