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    Finite temperature, magnetic,and many-body effects in Ab initio simulations of alloy thermodynamics

    Access Status
    Fulltext not available
    Authors
    Abrikosov, I.
    Alling, B.
    Steneteg, P.
    Hultberg, L.
    Hellman, O.
    Mosyagin, I.
    Lugovskoy, Andrey
    Barannikova, S.
    Date
    2013
    Type
    Conference Paper
    
    Metadata
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    Citation
    Abrikosov, I. and Alling, B. and Steneteg, P. and Hultberg, L. and Hellman, O. and Mosyagin, I. and Lugovskoy, A. et al. 2013. Finite temperature, magnetic, and many-body effects in Ab initio simulations of alloy thermodynamics, in Proceedings of TMS 2013 142nd Annual Meeting & Exhibition, pp. 619-626, Mar 3-7 2013. San Antonio, Texas: The Minerals, Metals & Materials Society.
    Source Title
    TMS Annual Meeting
    DOI
    10.1002/9781118663547.ch77
    ISBN
    9781118605813
    School
    Department of Physics and Astronomy
    URI
    http://hdl.handle.net/20.500.11937/34427
    Collection
    • Curtin Research Publications
    Abstract

    Ab initio electronic structure theory is known as a useful tool for prediction of materials properties. However, majority of simulations still deal with calculations in the framework of density functional theory with local or semi-local functionals carried out at zero temperature. We present new methodological solutions, which go beyond this approach and explicitly take finite temperature, magnetic, and many-body effects into account. Considering Ti-based alloys, we discuss limitations of the quasiharmonic approximation for the treatment of lattice vibrations, and present an accurate and easily extendable method to calculate free energies of strongly anharmonic solids. We underline the necessity to going beyond the state-of-the-art techniques for the determination of effective cluster interactions in systems exhibiting metal-to-insulator transition, and describe a unified cluster expansion approach developed for this class of materials. Finally, we outline a first-principles method, disordered local moments molecular dynamics, for calculations of thermodynamic properties of magnetic alloys, like Cr1-xAl xN, in their high-temperature paramagnetic state. Our results unambiguously demonstrate importance of finite temperature effects in theoretical calculations of thermodynamic properties of materials.

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