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  • 1.
    Abrikosov, Igor
    et al.
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten. National University of Science and Technology MISIS, Russia.
    Ponomareva, A. V.
    National University of Science and Technology MISIS, Russia.
    Steneteg, Peter
    Linköpings universitet, Institutionen för teknik och naturvetenskap, Medie- och Informationsteknik. Linköpings universitet, Tekniska fakulteten.
    Barannikova, S. A.
    National University of Science and Technology MISIS, Russia; National Research Tomsk State University, Russia; SB RAS, Russia.
    Alling, Björn
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska fakulteten.
    Recent progress in simulations of the paramagnetic state of magnetic materials2016Inngår i: Current opinion in solid state & materials science, ISSN 1359-0286, E-ISSN 1879-0348, Vol. 20, nr 2, s. 85-106Artikkel, forskningsoversikt (Fagfellevurdert)
    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.

  • 2.
    Persson, Per O A
    et al.
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska fakulteten.
    Rosén, Johanna
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska fakulteten.
    Current state of the art on tailoring the MXene composition, structure, and surface chemistry2019Inngår i: Current opinion in solid state & materials science, ISSN 1359-0286, E-ISSN 1879-0348, Vol. 23, nr 6, artikkel-id UNSP 100774Artikkel, forskningsoversikt (Fagfellevurdert)
    Abstract [en]

    MXenes constitute a family of two-dimensional transition metal carbides, carbonitrides and nitrides. Discovered in 2011, the number of MXenes has expanded significantly and more than 20 different MXenes have been synthesized, with many more predicted from theoretical calculations. MXenes constitute an exceptional family of materials based on their availability for elemental alloying and control of surface terminations, which enables synthesis of a range of structures and chemistries. Consequently, the MXenes exhibit an unparalleled potential for tuning of the materials properties for a wide range of applications. At present, MXenes have emerged with astonishing electronic, optical, plasmonic and thermoelectric properties. This has resulted in a global surge of research around a wide variety of applications, including but not limited to energy storage, carbon capture, electromagnetic interference shielding, reinforcement for composites, water filtering, sensors, and photo-, electro- and chemical catalysis etc. In this review, we present the available state of the art tailoring of the MXene properties owing to recent advances in structural ordering and tuning of surface terminations.

    Fulltekst tilgjengelig fra 2021-09-19 14:30
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