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
UR - http://www.scopus.com/inward/record.url?scp=84955463298&partnerID=8YFLogxK
U2 - 10.1016/j.matpr.2015.07.356
DO - 10.1016/j.matpr.2015.07.356
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 -