Ab Initio Study of Martensitic Transition in Ni2MnGa

Kód výsledku v 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>

Nalezeny alternativní kódy

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

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Ab Initio Study of Martensitic Transition in Ni2MnGa

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Ab Initio Study of Martensitic Transition in Ni2MnGa

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

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

Projekt

—

Návaznosti

S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2018

Kód důvěrnosti údajů

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

Název periodika

Acta Physica Polonica A

ISSN

0587-4246

e-ISSN

1898-794X

Svazek periodika

134

Číslo periodika v rámci svazku

3

Stát vydavatele periodika

PL - Polská republika

Počet stran výsledku

3

Strana od-do

804-806

Kód UT WoS článku

000453257500044

EID výsledku v databázi Scopus

2-s2.0-85058929960