A First-Principles Investigation of the Compositional Dependent Properties of Magnetic Shape Memory Heusler Alloys

被引:62
作者
Siewert, Mario [1 ,2 ]
Gruner, Markus E. [1 ,2 ]
Hucht, Alfred [1 ,2 ]
Herper, Heike C. [1 ,2 ]
Dannenberg, Antje [1 ,2 ]
Chakrabarti, Aparna [3 ]
Singh, Navdeep [4 ]
Arroyave, Raymundo [4 ]
Entel, Peter [1 ,2 ]
机构
[1] Univ Duisburg Essen, Fac Phys, D-47048 Duisburg, Germany
[2] CENIDE, D-47048 Duisburg, Germany
[3] Raja Ramanna Ctr Adv Technol, Indore 452013, Madhya Pradesh, India
[4] Texas A&M Univ, Dept Mech Engn, College Stn, TX 77843 USA
关键词
BRILLOUIN-ZONE INTEGRATIONS; AUGMENTED-WAVE METHOD; MN-GA ALLOYS; CO-NI-GA; PHASE-TRANSFORMATION; MARTENSITIC-TRANSFORMATION; STRUCTURAL STABILITY; NI2MNGA; AL; FIELD;
D O I
10.1002/adem.201200063
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The interplay of structural and magnetic properties of magnetic shape memory alloys is closely related to their composition. In this study the influence of the valence electron concentration on the tetragonal transformation in Ni2Mn1?+?xZ1?-?x (Z?=?Ga, In, Sn, Sb) and Co2Ni1?+?xGa1?-?x is investigated by means of ab initio calculations. While the type of magnetic interaction is different for the two series, the trends of the total energy changes under a tetragonal transformation are very similar. We find that tetragonal structures become energetically preferred with respect to the cubic one as the valence electron concentration e/a is increased regardless of the system under consideration. In particular, the energy difference between the austenite and martensite structures increases linearly with e/a, which is in part responsible for the linear increase of the matensite transformation temperature. The substitution of nickel by platinum increases even further the transformation temperature.
引用
收藏
页码:530 / 546
页数:17
相关论文
共 75 条
  • [1] PHON: A program to calculate phonons using the small displacement method
    Alfe, Dario
    [J]. COMPUTER PHYSICS COMMUNICATIONS, 2009, 180 (12) : 2622 - 2633
  • [2] Investigation of the structural stability of Co2NiGa shape memory alloys via ab initio methods
    Arroyave, R.
    Junkaew, A.
    Chivukula, A.
    Bajaj, S.
    Yao, C. -Y.
    Garay, A.
    [J]. ACTA MATERIALIA, 2010, 58 (16) : 5220 - 5231
  • [3] Structural properties of magnetic Heusler alloys
    Ayuela, A
    Enkovaara, J
    Ullakko, K
    Nieminen, RM
    [J]. JOURNAL OF PHYSICS-CONDENSED MATTER, 1999, 11 (08) : 2017 - 2026
  • [4] IMPROVED TETRAHEDRON METHOD FOR BRILLOUIN-ZONE INTEGRATIONS
    BLOCHL, PE
    JEPSEN, O
    ANDERSEN, OK
    [J]. PHYSICAL REVIEW B, 1994, 49 (23): : 16223 - 16233
  • [5] PROJECTOR AUGMENTED-WAVE METHOD
    BLOCHL, PE
    [J]. PHYSICAL REVIEW B, 1994, 50 (24): : 17953 - 17979
  • [6] Crystal structures and phase transitions in ferromagnetic shape memory alloys based on Co-Ni-Al and Co-Ni-Ga
    Brown, PJ
    Ishida, K
    Kainuma, R
    Kanomata, T
    Neumann, KU
    Oikawa, K
    Ouladdiaf, B
    Ziebeck, KRA
    [J]. JOURNAL OF PHYSICS-CONDENSED MATTER, 2005, 17 (08) : 1301 - 1310
  • [7] Direct observation of a band Jahn-Teller effect in the martensitic phase transition of Ni2MnGa
    Brown, PJ
    Bargawi, AY
    Crangle, J
    Neumann, KU
    Ziebeck, KRA
    [J]. JOURNAL OF PHYSICS-CONDENSED MATTER, 1999, 11 (24) : 4715 - 4722
  • [8] First-principles and Monte Carlo study of magnetostructural transition and magnetocaloric properties of Ni2+xMn1-xGa
    Buchelnikov, V. D.
    Sokolovskiy, V. V.
    Herper, H. C.
    Ebert, H.
    Gruner, M. E.
    Taskaev, S. V.
    Khovaylo, V. V.
    Hucht, A.
    Dannenberg, A.
    Ogura, M.
    Akai, H.
    Acet, M.
    Entel, P.
    [J]. PHYSICAL REVIEW B, 2010, 81 (09):
  • [9] Monte Carlo study of the influence of antiferromagnetic exchange interactions on the phase transitions of ferromagnetic Ni-Mn-X alloys (X=In, Sn, Sb)
    Buchelnikov, V. D.
    Entel, P.
    Taskaev, S. V.
    Sokolovskiy, V. V.
    Hucht, A.
    Ogura, M.
    Akai, H.
    Gruner, M. E.
    Nayak, S. K.
    [J]. PHYSICAL REVIEW B, 2008, 78 (18):
  • [10] First-principles study of lattice instabilities in ferromagnetic Ni2MnGa -: art. no. 134104
    Bungaro, C
    Rabe, KM
    Corso, AD
    [J]. PHYSICAL REVIEW B, 2003, 68 (13):