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Ab Initio Study of Martensitic Transition in Ni2MnGa

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21340%2F18%3A00364278" target="_blank" >RIV/68407700:21340/18:00364278 - isvavai.cz</a>

  • Alternative codes found

    RIV/61388998:_____/18:00503363 RIV/68407700:21340/18:00329623

  • Result on the web

    <a href="https://doi.org/10.12693/APhysPolA.134.804" target="_blank" >https://doi.org/10.12693/APhysPolA.134.804</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.12693/APhysPolA.134.804" target="_blank" >10.12693/APhysPolA.134.804</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Ab Initio Study of Martensitic Transition in Ni2MnGa

  • Original language description

    Ferromagnetic shape memory alloys are modern functional materials capable of undergoing significant reversible strains induced by moderate external magnetic fields due to diffusionless structural transitions and highly mobile twin interfaces. The subject of our work is a theoretical study of the Ni-Mn-Ga alloy, as a representative of the magnetic shape memory alloys, by means of the ab initio simulation methods. It has been shown that the DFT+U method (the Hubbard treatment of the strong on-site Coulomb interaction of localized electrons) used for description of transition metals, can improve quantitative agreement of theoretical and experimental data. The choice of U-parameters for both Mn and Ni atoms was proposed based on the comparison of experimental and theoretical elastic constants of cubic austenite and tetragonal non-modulated martensite. The resulting theoretical results agree with the elasticity measurements. It has been also shown that involving U-correction have strong impact on the predicted formation energies of particular phases.

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • OECD FORD branch

    10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Result continuities

  • Project

  • Continuities

    S - Specificky vyzkum na vysokych skolach

Others

  • Publication year

    2018

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    Acta Physica Polonica A

  • ISSN

    0587-4246

  • e-ISSN

    1898-794X

  • Volume of the periodical

    134

  • Issue of the periodical within the volume

    3

  • Country of publishing house

    PL - POLAND

  • Number of pages

    3

  • Pages from-to

    804-806

  • UT code for WoS article

    000453257500044

  • EID of the result in the Scopus database

    2-s2.0-85058929960