Ab initio study of properties of Co- and Cu- Doped Ni-Mn-Ga alloys

M. Zelený; A. Sozinov; T. Björkman; L. Straka; R. M. Nieminen

doi:10.1016/j.matpr.2015.07.356

Ab initio study of properties of Co- and Cu- Doped Ni-Mn-Ga alloys

M. Zelený^*, A. Sozinov, T. Björkman, L. Straka, R. M. Nieminen

^*Corresponding author for this work

Department of Applied Physics

Research output: Chapter in Book/Report/Conference proceeding › Conference article in proceedings › Scientific › peer-review

9 Citations (Scopus)

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Abstract

The influence of Co and Cu doping on Ni-Mn-Ga alloy is investigated using the first-principles exact muffin-tin orbital method in combination with the coherent-potential approximation. The energy difference between the austenite (A) and the nonmodulated (NM) martensite δE _A-NM depends linearly on the Cu concentration and distribution, with a minimum for all Cu at Mn sites and a maximum for all Cu at Ga sites. For alloys simultaneously doped by Co in Ni sublattice and Cu in Mn or Ga sublattice, the effects of the individual dopants on δE _A-NM and (c/a)_NM and are almost independent. The alloy with composition Ni₄₆Co₄Mn₂₄Ga₂₂Cu₄ exhibits decreased equilibrium (c/a)_NM and increased δE _A-NM in comparison with Ni₅₀Mn₂₅Ga₂₅, which is in agreement with the previous experimental results.

Original language	English
Title of host publication	International Conference on Martensitic Transformations, ICOMAT-2014
Publisher	Elsevier
Pages	S601-S604
DOIs	https://doi.org/10.1016/j.matpr.2015.07.356
Publication status	Published - 2015
MoE publication type	A4 Conference publication
Event	International Conference on Martensitic Transformations - Bilbao, Spain Duration: 7 Jul 2014 → 11 Jul 2014

Publication series

Name	Materials Today: Proceedings
Publisher	Elsevier
Number	Supplement 3
Volume	2
ISSN (Electronic)	2214-7853

Conference

Conference	International Conference on Martensitic Transformations
Abbreviated title	ICOMAT
Country/Territory	Spain
City	Bilbao
Period	07/07/2014 → 11/07/2014

Keywords

Ab initio calculations
Magnetic shape memory alloys
Martensitic phase transitions
Tetragonal deformation

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1-s2.0-S221478531500601X-mainFinal published version, 452 KBLicence: CC BY-NC-ND

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@inproceedings{479703e318b947eabe3eb8da9d39bda3,

title = "Ab initio study of properties of Co- and Cu- Doped Ni-Mn-Ga alloys",

abstract = "The influence of Co and Cu doping on Ni-Mn-Ga alloy is investigated using the first-principles exact muffin-tin orbital method in combination with the coherent-potential approximation. The energy difference between the austenite (A) and the nonmodulated (NM) martensite δE A-NM depends linearly on the Cu concentration and distribution, with a minimum for all Cu at Mn sites and a maximum for all Cu at Ga sites. For alloys simultaneously doped by Co in Ni sublattice and Cu in Mn or Ga sublattice, the effects of the individual dopants on δE A-NM and (c/a)NM and are almost independent. The alloy with composition Ni46Co4Mn24Ga22Cu4 exhibits decreased equilibrium (c/a)NM and increased δE A-NM in comparison with Ni50Mn25Ga25, which is in agreement with the previous experimental results.",

keywords = "Ab initio calculations, Magnetic shape memory alloys, Martensitic phase transitions, Tetragonal deformation",

author = "M. Zelen{\'y} and A. Sozinov and T. Bj{\"o}rkman and L. Straka and Nieminen, {R. M.}",

year = "2015",

doi = "10.1016/j.matpr.2015.07.356",

language = "English",

series = "Materials Today: Proceedings",

publisher = "Elsevier",

number = "Supplement 3",

pages = "S601--S604",

booktitle = "International Conference on Martensitic Transformations, ICOMAT-2014",

address = "Netherlands",

note = "International Conference on Martensitic Transformations, ICOMAT ; Conference date: 07-07-2014 Through 11-07-2014",

}

Zelený, M, Sozinov, A, Björkman, T, Straka, L & Nieminen, RM 2015, Ab initio study of properties of Co- and Cu- Doped Ni-Mn-Ga alloys. in International Conference on Martensitic Transformations, ICOMAT-2014. Materials Today: Proceedings, no. Supplement 3, vol. 2, Elsevier, pp. S601-S604, International Conference on Martensitic Transformations, Bilbao, Spain, 07/07/2014. https://doi.org/10.1016/j.matpr.2015.07.356

Ab initio study of properties of Co- and Cu- Doped Ni-Mn-Ga alloys. / Zelený, M.; Sozinov, A.; Björkman, T. et al.
International Conference on Martensitic Transformations, ICOMAT-2014. Elsevier, 2015. p. S601-S604 (Materials Today: Proceedings; Vol. 2, No. Supplement 3).

Research output: Chapter in Book/Report/Conference proceeding › Conference article in proceedings › Scientific › peer-review

TY - GEN

T1 - Ab initio study of properties of Co- and Cu- Doped Ni-Mn-Ga alloys

AU - Zelený, M.

AU - Sozinov, A.

AU - Björkman, T.

AU - Straka, L.

AU - Nieminen, R. M.

PY - 2015

Y1 - 2015

N2 - The influence of Co and Cu doping on Ni-Mn-Ga alloy is investigated using the first-principles exact muffin-tin orbital method in combination with the coherent-potential approximation. The energy difference between the austenite (A) and the nonmodulated (NM) martensite δE A-NM depends linearly on the Cu concentration and distribution, with a minimum for all Cu at Mn sites and a maximum for all Cu at Ga sites. For alloys simultaneously doped by Co in Ni sublattice and Cu in Mn or Ga sublattice, the effects of the individual dopants on δE A-NM and (c/a)NM and are almost independent. The alloy with composition Ni46Co4Mn24Ga22Cu4 exhibits decreased equilibrium (c/a)NM and increased δE A-NM in comparison with Ni50Mn25Ga25, which is in agreement with the previous experimental results.

AB - The influence of Co and Cu doping on Ni-Mn-Ga alloy is investigated using the first-principles exact muffin-tin orbital method in combination with the coherent-potential approximation. The energy difference between the austenite (A) and the nonmodulated (NM) martensite δE A-NM depends linearly on the Cu concentration and distribution, with a minimum for all Cu at Mn sites and a maximum for all Cu at Ga sites. For alloys simultaneously doped by Co in Ni sublattice and Cu in Mn or Ga sublattice, the effects of the individual dopants on δE A-NM and (c/a)NM and are almost independent. The alloy with composition Ni46Co4Mn24Ga22Cu4 exhibits decreased equilibrium (c/a)NM and increased δE A-NM in comparison with Ni50Mn25Ga25, which is in agreement with the previous experimental results.

KW - Ab initio calculations

KW - Magnetic shape memory alloys

KW - Martensitic phase transitions

KW - Tetragonal deformation

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M3 - Conference article in proceedings

AN - SCOPUS:84955463298

T3 - Materials Today: Proceedings

SP - S601-S604

BT - International Conference on Martensitic Transformations, ICOMAT-2014

PB - Elsevier

T2 - International Conference on Martensitic Transformations

Y2 - 7 July 2014 through 11 July 2014

ER -

Ab initio study of properties of Co- and Cu- Doped Ni-Mn-Ga alloys

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