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%2F61388998%3A_____%2F18%3A00503363" target="_blank" >RIV/61388998:_____/18:00503363 - isvavai.cz</a>
Alternative codes found
RIV/68407700:21340/18:00329623 RIV/68407700:21340/18:00364278
Result on the web
<a href="http://dx.doi.org/10.12693/APhysPolA.134.804" target="_blank" >http://dx.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
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
<a href="/en/project/GB14-36566G" target="_blank" >GB14-36566G: Multidisciplinary research centre for advanced materials</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
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
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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