Defect formation energy and magnetic structure of shape memory alloys Ni-X-Ga (X=Mn, Fe, Co) by first principle calculation

Journal of Applied Physics

Volumn 108, Issue 6, 2010, Pages

  Bai, J ^a,b   Raulot, J M ^a   Zhang, Y D ^a   Esling, C ^a   Zhao, X ^b   Zuo, L ^b  

^a UNIVERSITÉ PAUL VERLAINE METZ   (France)

^b NORTHEASTERN UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; ANTIFERROMAGNETICS; ATOMIC EXCHANGE; CUBIC STRUCTURE; DEFECT FORMATION ENERGIES; FIRST PRINCIPLE CALCULATIONS; FIRST-PRINCIPLES CALCULATION; FORMATION ENERGIES; MN ATOMS; SHAPE MEMORY ALLOY; SITE OCCUPATION; STRUCTURAL STABILITIES;

ANTIFERROMAGNETISM; CRYSTALLOGRAPHY; DEFECTS; DENSITY FUNCTIONAL THEORY; GALLIUM; GALLIUM ALLOYS; MAGNETIC DEVICES; MAGNETIC MOMENTS; MAGNETIC STRUCTURE; MANGANESE; MANGANESE COMPOUNDS; STABILITY;

ATOMS;

EID: 77957726337     PISSN: 00218979     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3463391     Document Type: Article

References (25)

1. J. Enkovaara, A. Ayuela, L. Nordström, and R. M. Nieminen, J. Appl. Phys. JAPIAU 0021-8979 91, 7798 (2002). 10.1063/1.1453933 (Pubitemid 34636964)
2. V. V. Khovailo, V. Novosad, T. Takagi, D. A. Filippov, R. Z. Levitin, and A. N. Vasil'ev, Phys. Rev. B PLRBAQ 0556-2805 70, 174413 (2004). 10.1103/PhysRevB.70.174413 (Pubitemid 40123276)
3. M. Kreissl, K. -U. Neumann, T. Stephens, and K. R. A. Ziebeck, J. Phys.: Condens. Matter JCOMEL 0953-8984 15, 3831 (2003). 10.1088/0953-8984/15/22/317
4. A. T. Zayak and P. Entel, Mater. Sci. Eng., A MSAPE3 0921-5093 378, 419 (2004). 10.1016/j.msea.2003.10.368 (Pubitemid 38865698)
5. H. I. Faraoun, Y. D. Zhang, C. Esling, and H. Aourag, J. Appl. Phys. JAPIAU 0021-8979 99, 093508 (2006). 10.1063/1.2194118 (Pubitemid 43781930)
6. J. Hafner, Acta Mater. ACMAFD 1359-6454 48, 71 (2000). 10.1016/S1359-6454(99)00288-8 (Pubitemid 30558396)
7. G. Kresse and J. Furthmüller, Phys. Rev. B PLRBAQ 0556-2805 54, 11169 (1996). 10.1103/PhysRevB.54.11169
8. G. Kresse and J. Furthmüller, Comput. Mater. Sci. CMMSEM 0927-0256 6, 15 (1996). 10.1016/0927-0256(96)00008-0 (Pubitemid 126412269)
9. D. Vanderbilt, Phys. Rev. B PLRBAQ 0556-2805 41, 7892 (1990). 10.1103/PhysRevB.41.7892
10. G. Kresse and J. Hafner, J. Phys.: Condens. Matter JCOMEL 0953-8984 6, 8245 (1994). 10.1088/0953-8984/6/40/015
11. J. P. Perdew and Y. Wang, Phys. Rev. B PLRBAQ 0556-2805 45, 13244 (1992). 10.1103/PhysRevB.45.13244
12. H. J. Monkhorst and J. D. Pack, Phys. Rev. B PLRBAQ 0556-2805 13, 5188 (1976). 10.1103/PhysRevB.13.5188
13. F. D. Murnaghan, Proc. Natl. Acad. Sci. U.S.A. PNASA6 0027-8424 30, 244 (1944). 10.1073/pnas.30.9.244
14. F. Birch, Phys. Rev. PHRVAO 0031-899X 71, 809 (1947). 10.1103/PhysRev.71.809
15. J. -M. Raulot and C. Domain, Phys. Rev. B PLRBAQ 0556-2805 71, 035203 (2005). 10.1103/PhysRevB.71.035203 (Pubitemid 40396402)
16. P. J. Brown, J. Crangle, T. Kanomata, M. Matsumoto, K. -U. Neumann, B. Ouladdiaf, and K. R. A. Ziebeck, J. Phys.: Condens. Matter JCOMEL 0953-8984 14, 10159 (2002). 10.1088/0953-8984/14/43/313 (Pubitemid 35359582)
17. J. Worgull, E. Petti, and J. Trivisonno, Phys. Rev. B PLRBAQ 0556-2805 54, 15695 (1996). 10.1103/PhysRevB.54.15695
18. A. Ayuela, J. Enkovaara, and R. M. Nieminen, J. Phys.: Condens. Matter JCOMEL 0953-8984 14, 5325 (2002). 10.1088/0953-8984/14/21/307 (Pubitemid 34682703)
19. Z. H. Liu, H. N. Hu, G. D. Liu, Y. T. Cui, M. Zhang, J. L. Chen, and G. H. Wu, Phys. Rev. B PLRBAQ 0556-2805 69, 134415 (2004). 10.1103/PhysRevB.69. 134415
20. A. Ayuela, J. Enkovaara, K. Ullakko, and R. M. Nieminen, J. Phys.: Condens. Matter JCOMEL 0953-8984 11, 2017 (1999). 10.1088/0953-8984/11/8/014
21. C. Bungaro, K. M. Rabe, and A. D. Corso, Phys. Rev. B PLRBAQ 0556-2805 68, 134104 (2003). 10.1103/PhysRevB.68.134104
22. E. Clementi, D. L. Raimondi, and W. P. Reinhardt, J. Chem. Phys. JCPSA6 0021-9606 38, 2686 (1963). 10.1063/1.1733573
23. V. Sánchez-Alarcos, V. Recarte, J. I. Ṕrez- Landazábal, and G. J. Cuello, Acta Mater. ACMAFD 1359-6454 55, 3883 (2007). 10.1016/j.actamat.2007.03.001 (Pubitemid 46778908)
24. M. Gigla, P. Szczeszek, and H. Morawiec, Mater. Sci. Eng., A MSAPE3 0921-5093 438-440, 1015 (2006). 10.1016/j.msea.2006.02.072 (Pubitemid 44645225)
25. Q. M. Hu, C. M. Li, R. Yang, S. E. Kulkova, D. I. Bazhanov, B. Johansson, and L. Vitos, Phys. Rev. B PLRBAQ 0556-2805 79, 144112 (2009). 10.1103/PhysRevB.79.144112