Počet záznamů: 1  

Effect of electron localization in theoretical design of Ni-Mn-Ga based magnetic shape memory alloys

  1. 1.
    SYSNO ASEP0543903
    Druh ASEPJ - Článek v odborném periodiku
    Zařazení RIVJ - Článek v odborném periodiku
    Poddruh JČlánek ve WOS
    NázevEffect of electron localization in theoretical design of Ni-Mn-Ga based magnetic shape memory alloys
    Tvůrce(i) Zelený, M. (CZ)
    Sedlák, Petr (UT-L) RID, ORCID
    Heczko, Oleg (FZU-D) RID, ORCID
    Seiner, Hanuš (UT-L) RID, ORCID
    Veřtát, Petr (FZU-D) RID, ORCID
    Obata, M. (JP)
    Kotani, T. (JP)
    Oda, T. (JP)
    Straka, Ladislav (FZU-D) ORCID
    Celkový počet autorů9
    Číslo článku109917
    Zdroj.dok.Materials and Design - ISSN 0264-1275
    Roč. 209, November (2021)
    Poč.str.10 s.
    Forma vydáníTištěná - P
    Jazyk dok.eng - angličtina
    Země vyd.GB - Velká Británie
    Klíč. slovamartensitic transformation ; magnetic shape memory alloys ; phase stability ; electron localization ; Ab initio calculations ; exchange-correlation energy
    Vědní obor RIVBM - Fyzika pevných látek a magnetismus
    Obor OECDCondensed matter physics (including formerly solid state physics, supercond.)
    Vědní obor RIV – spolupráceFyzikální ústav - Fyzika pevných látek a magnetismus
    CEPGA21-06613S GA ČR - Grantová agentura ČR
    LM2018096 GA MŠk - Ministerstvo školství, mládeže a tělovýchovy
    Způsob publikováníOpen access
    Institucionální podporaUT-L - RVO:61388998 ; FZU-D - RVO:68378271
    UT WOS000697472400001
    EID SCOPUS85108964394
    DOI10.1016/j.matdes.2021.109917
    AnotaceThe precise determination of the stability of different martensitic phases is an essential task in the successful design of (magnetic) shape memory alloys. We evaluate the effect of electron delocalization correction on the predictive power of density functional theory for Ni-Mn-Ga, the prototype magnetic shape memory compound. Using the corrected Hubbard-model-based generalized gradient approximation (GGA+U), we varied the Coulomb repulsion parameter U from 0 eV to 3 eV to reveal the evolution of predicted material parameters. The increasing localization on Mn sites results in the increasing stabilization of 10M modulated structure in stoichiometric Ni2MnGa in agreement with experiment whereas uncorrected GGA and meta-GGA functional provide the lowest energy for 4O modulated structure and non-modulated structure, respectively. GGA+U calculations indicate that 10M structure is more stable than other martensitic structures for U > 1.2 eV. The key features of density of states (DOS) responsible for the stabilization or destabilization of particular martensitic phases calculated with GGA+U are found also in DOS calculated with advanced quasi-particle self-consistent GW (QSGW) method. It supports the physical background of Hubbard correction. Moreover, the calculations with U = 1.8 eV provide the best agreement with experimental data for lattice parameters of stoichiometric and off-stoichiometric alloys.
    PracovištěÚstav termomechaniky
    KontaktMarie Kajprová, kajprova@it.cas.cz, Tel.: 266 053 154 ; Jana Lahovská, jaja@it.cas.cz, Tel.: 266 053 823
    Rok sběru2022
    Elektronická adresahttps://www.sciencedirect.com/science/article/pii/S0264127521004706
Počet záznamů: 1