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    Chapter 1 Alloy Steel: Properties and Use First-Principles Quantum Mechanical Approach to Stainless Steel Alloys

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    Author(s)
    Al-Zoubi, N.
    Lu, S.
    Kokko, K.
    Nurmi, E.
    Johansson, B.
    Vitos, L.
    Ropo, M.
    Punkkinen, M.P.J.
    Zhang, H.L.
    Vitos, L.
    Zhang, H.L.
    Lu, S.
    Al-Zoubi, N.
    Johansson, B.
    Nurmi, E.
    Ropo, M.
    J. Punkkinen, M. P.
    Kokko, K.
    Collection
    European Research Council (ERC); EU collection
    Language
    English
    Show full item record
    Abstract
    Accurate description of materials requires the most advanced atomic-scale techniques from both experimental and theoretical areas. In spite of the vast number of available techniques, however, the experimental study of the atomic-scale properties and phenomena even in simple solids is rather difficult. In steels the challenges become more complex due to the interplay between the structural, chemical and magnetic effects. On the other hand, advanced computational methods based on density functional theory ensure a proper platform for studying the fundamental properties of steel materials from first-principles. In 1980’s the first-principles description of the thermodynamic properties of elemental iron was still on the borderline of atomistic simulations. Today the numerous application- oriented activities at the industrial and academic sectors are paired by a rapidly increasing scientific interest. This is reflected by the number of publications on ab initio steel research, which has increased from null to about one thousand within the last two decades. Our research group has a well established position in developing and applying computational codes for steel related applications. Using our ab initio tools, we have presented an insight to the electronic and magnetic structure, and micromechanical properties of austenite and ferrite stainless steel alloys. In the present contribution, we review the most important developments within the ab initio quantum mechanics aided steel design with special emphasis on the role of magnetism on the fundamental properties of alloy steels.
    Book
    Alloy Steel - Properties and Use
    URI
    http://library.oapen.org/handle/20.500.12657/32321
    Keywords
    steel; stainless steel; steel; stainless steel; Alloy; Chromium; Crystal structure; Cubic crystal system; Ferromagnetism; Iron; Nickel; Paramagnetism; Surface energy
    DOI
    10.5772/26131
    OCN
    1030819301
    Publisher
    InTechOpen
    Publisher website
    https://www.intechopen.com/
    Publication date and place
    2011
    Grantor
    • FP7 Ideas: European Research Council - 228074 - ALPAM - FP7 Research grant informationFind all documents
    Classification
    Science: general issues
    Public remark
    Relevant Wikipedia pages: Alloy - https://en.wikipedia.org/wiki/Alloy; Chromium - https://en.wikipedia.org/wiki/Chromium; Crystal structure - https://en.wikipedia.org/wiki/Crystal_structure; Cubic crystal system - https://en.wikipedia.org/wiki/Cubic_crystal_system; Ferromagnetism - https://en.wikipedia.org/wiki/Ferromagnetism; Iron - https://en.wikipedia.org/wiki/Iron; Nickel - https://en.wikipedia.org/wiki/Nickel; Paramagnetism - https://en.wikipedia.org/wiki/Paramagnetism; Surface energy - https://en.wikipedia.org/wiki/Surface_energy
    Rights
    https://creativecommons.org/licenses/by/3.0/
    • Imported or submitted locally

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    • If not noted otherwise all contents are available under Attribution 4.0 International (CC BY 4.0)

    Credits

    • logo EU
    • This project received funding from the European Union's Horizon 2020 research and innovation programme under grant agreement No 683680, 810640, 871069 and 964352.

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