First-principles study of Zn-doping effects on phase stability and magnetic anisotropy of Ni-Mn-Ga alloys
The effect of Zn doping on Ni-Mn-Ga magnetic shape memory alloy was studied by the first-principles calculations using exact muffin-tin orbital method in combination with the coherent-potential approximation and projector augmented-wave method. Trends in martensitic transformation temperature T _M a...
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IOP Publishing
2020-01-01
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| Series: | Materials Research Express |
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| Online Access: | https://doi.org/10.1088/2053-1591/ab6925 |
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| author | Jozef Janovec Ladislav Straka Alexei Sozinov Oleg Heczko Martin Zelený |
| author_facet | Jozef Janovec Ladislav Straka Alexei Sozinov Oleg Heczko Martin Zelený |
| author_sort | Jozef Janovec |
| collection | DOAJ |
| description | The effect of Zn doping on Ni-Mn-Ga magnetic shape memory alloy was studied by the first-principles calculations using exact muffin-tin orbital method in combination with the coherent-potential approximation and projector augmented-wave method. Trends in martensitic transformation temperature T _M and Curie temperature T _C were predicted from calculated energy differences between austenite and nonmodulated martensite, Δ E _A−NM , and energy differences between paramagnetic and ferromagnetic state, Δ E _PM−FM . Doping upon the Ga-sublattice results in stabilization of martensitic phase which indicates the increase in T _M . T _C is affected only weakly or slightly decreases, because Δ E _PM−FM of martensite does not change significantly with doping. The substitution of Mn atoms by Zn causes the decrease in both T _M and T _C . Comparing to Cu-doped Ni-Mn-Ga alloys, we predict that doping with Zn results in smaller decrease in T _C but also in smaller increase in T _M . Moreover, Cu doping upon the Ga-sublattice strongly decreases the magnetic anisotropy energy of martensite, whereas such strong effect was not observed for Zn doping. Based on the calculations of Zn-doped Ni-Mn-Ga alloys we suggest that simultaneous doping with Zn and an element increasing T _C can result in significant increase in both transformation temperatures without strong decrease of magnetic anisotropy. |
| first_indexed | 2024-03-12T15:44:43Z |
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| language | English |
| last_indexed | 2024-03-12T15:44:43Z |
| publishDate | 2020-01-01 |
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| series | Materials Research Express |
| spelling | doaj.art-143475863f79422a89f04b637a325f4d2023-08-09T15:30:30ZengIOP PublishingMaterials Research Express2053-15912020-01-017202610110.1088/2053-1591/ab6925First-principles study of Zn-doping effects on phase stability and magnetic anisotropy of Ni-Mn-Ga alloysJozef Janovec0Ladislav Straka1Alexei Sozinov2Oleg Heczko3Martin Zelený4https://orcid.org/0000-0001-6715-4088Faculty of Mechanical Engineering, Institute of Materials Science and Engineering, Brno University of Technology , Technická 2896/2, CZ-61669 Brno, Czech RepublicCharles University , Faculty of Mathematics and Physics, Institute of Physics, Ke Karlovu 5, CZ-12116 Prague 2, Czech Republic; Institute of Physics of the Czech Academy of Sciences, Na Slovance 1999/2, CZ-18221 Prague, Czech RepublicMaterial Physics Laboratory, LUT University , Yliopistonkatu 34, 53850 Lappeenranta, FinlandCharles University , Faculty of Mathematics and Physics, Institute of Physics, Ke Karlovu 5, CZ-12116 Prague 2, Czech Republic; Institute of Physics of the Czech Academy of Sciences, Na Slovance 1999/2, CZ-18221 Prague, Czech RepublicFaculty of Mechanical Engineering, Institute of Materials Science and Engineering, Brno University of Technology , Technická 2896/2, CZ-61669 Brno, Czech Republic; Charles University , Faculty of Mathematics and Physics, Institute of Physics, Ke Karlovu 5, CZ-12116 Prague 2, Czech RepublicThe effect of Zn doping on Ni-Mn-Ga magnetic shape memory alloy was studied by the first-principles calculations using exact muffin-tin orbital method in combination with the coherent-potential approximation and projector augmented-wave method. Trends in martensitic transformation temperature T _M and Curie temperature T _C were predicted from calculated energy differences between austenite and nonmodulated martensite, Δ E _A−NM , and energy differences between paramagnetic and ferromagnetic state, Δ E _PM−FM . Doping upon the Ga-sublattice results in stabilization of martensitic phase which indicates the increase in T _M . T _C is affected only weakly or slightly decreases, because Δ E _PM−FM of martensite does not change significantly with doping. The substitution of Mn atoms by Zn causes the decrease in both T _M and T _C . Comparing to Cu-doped Ni-Mn-Ga alloys, we predict that doping with Zn results in smaller decrease in T _C but also in smaller increase in T _M . Moreover, Cu doping upon the Ga-sublattice strongly decreases the magnetic anisotropy energy of martensite, whereas such strong effect was not observed for Zn doping. Based on the calculations of Zn-doped Ni-Mn-Ga alloys we suggest that simultaneous doping with Zn and an element increasing T _C can result in significant increase in both transformation temperatures without strong decrease of magnetic anisotropy.https://doi.org/10.1088/2053-1591/ab6925magnetic shape memory alloyab initio calculationsdopingphase stabilitymartensitic transformationCurie temperature |
| spellingShingle | Jozef Janovec Ladislav Straka Alexei Sozinov Oleg Heczko Martin Zelený First-principles study of Zn-doping effects on phase stability and magnetic anisotropy of Ni-Mn-Ga alloys Materials Research Express magnetic shape memory alloy ab initio calculations doping phase stability martensitic transformation Curie temperature |
| title | First-principles study of Zn-doping effects on phase stability and magnetic anisotropy of Ni-Mn-Ga alloys |
| title_full | First-principles study of Zn-doping effects on phase stability and magnetic anisotropy of Ni-Mn-Ga alloys |
| title_fullStr | First-principles study of Zn-doping effects on phase stability and magnetic anisotropy of Ni-Mn-Ga alloys |
| title_full_unstemmed | First-principles study of Zn-doping effects on phase stability and magnetic anisotropy of Ni-Mn-Ga alloys |
| title_short | First-principles study of Zn-doping effects on phase stability and magnetic anisotropy of Ni-Mn-Ga alloys |
| title_sort | first principles study of zn doping effects on phase stability and magnetic anisotropy of ni mn ga alloys |
| topic | magnetic shape memory alloy ab initio calculations doping phase stability martensitic transformation Curie temperature |
| url | https://doi.org/10.1088/2053-1591/ab6925 |
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