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

M. Zelený; A. Sozinov; Torbjörn 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, Torbjörn Björkman, L. Straka, R. M. Nieminen

Physics

Research output: Chapter in Book/Conference proceeding › Published conference proceeding › Scientific › peer-review

10 Citations (Scopus)

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 ΔEA-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 ΔEA-NM and (c/a)NM and are almost independent. The alloy with composition Ni46Co4Mn24Ga22Cu4 exhibits decreased equilibrium (c/a)NM and increased ΔEA-NM in comparison with Ni50Mn25Ga25, which is in agreement with the previous experimental results.

Original language	Undefined/Unknown
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 Article in a conference publication
Event	conference; 2014-07-06; 2014-07-11 - Bilbao Duration: 6 Jul 2014 → 11 Jul 2014

Conference

Conference	conference; 2014-07-06; 2014-07-11
Period	06/07/14 → 11/07/14

Access to Document

10.1016/j.matpr.2015.07.356

http://dx.doi.org/10.1016/j.matpr.2015.07.356

Cite this

@inproceedings{e3e8ba5ab7734325932be2a24c120d4d,

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 ΔEA-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 ΔEA-NM and (c/a)NM and are almost independent. The alloy with composition Ni46Co4Mn24Ga22Cu4 exhibits decreased equilibrium (c/a)NM and increased ΔEA-NM in comparison with Ni50Mn25Ga25, which is in agreement with the previous experimental results.",

author = "M. Zelen{\'y} and A. Sozinov and Torbj{\"o}rn Bj{\"o}rkman and L. Straka and {M. Nieminen}, R.",

note = "fys.; conference; 2014-07-06; 2014-07-11 ; Conference date: 06-07-2014 Through 11-07-2014",

year = "2015",

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

language = "Odefinierat/ok{\"a}nt",

pages = "S601–S604",

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

publisher = "Elsevier",

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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, Torbjörn

AU - Straka, L.

AU - M. Nieminen, R.

N1 - fys.

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 ΔEA-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 ΔEA-NM and (c/a)NM and are almost independent. The alloy with composition Ni46Co4Mn24Ga22Cu4 exhibits decreased equilibrium (c/a)NM and increased ΔEA-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 ΔEA-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 ΔEA-NM and (c/a)NM and are almost independent. The alloy with composition Ni46Co4Mn24Ga22Cu4 exhibits decreased equilibrium (c/a)NM and increased ΔEA-NM in comparison with Ni50Mn25Ga25, which is in agreement with the previous experimental results.

U2 - 10.1016/j.matpr.2015.07.356

DO - 10.1016/j.matpr.2015.07.356

M3 - Publicerad konferensartikel

SP - S601–S604

BT - International Conference on Martensitic Transformations, ICOMAT-2014

PB - Elsevier

T2 - conference; 2014-07-06; 2014-07-11

Y2 - 6 July 2014 through 11 July 2014

ER -