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Ab initio prediction of stable nanotwin double layers and 4O structure in Ni.sub.2./sub.MnGa

  1. 1.
    0478099 - FZÚ 2018 RIV US eng J - Článek v odborném periodiku
    Zelený, M. - Straka, Ladislav - Sozinov, A. - Heczko, Oleg
    Ab initio prediction of stable nanotwin double layers and 4O structure in Ni2MnGa.
    Physical Review B. Roč. 94, č. 22 (2016), s. 1-6, č. článku 224108. ISSN 2469-9950. E-ISSN 2469-9969
    Grant CEP: GA ČR GA16-00043S
    Institucionální podpora: RVO:68378271
    Klíčová slova: ab initio * magnetic shape memory * martensite * modulation * Ni-Mn-Ga
    Obor OECD: Condensed matter physics (including formerly solid state physics, supercond.)
    Impakt faktor: 3.836, rok: 2016

    The ab initio electronic structure calculations of the Ni2MnGa alloy indicate that the orthorhombic 4O structure exhibits the lowest energy compared to all known martensitic structures. The 4O structure is formed by nanotwin double layers, i.e., oppositely oriented nanotwins consisting of two (101) lattice planes of nonmodulated martensitic structure. It exhibits the lowest occupation of density of states at the Fermi level. The total energy 1.98 meV/atom below the energy of nonmodulated martensite is achieved within structural relaxation by shifting Mn and Ga atoms at the nanotwin boundaries.
    Trvalý link: http://hdl.handle.net/11104/0274343

     
     
Počet záznamů: 1  

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