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First-principles investigations of the five-layer modulated martensitic structure in Ni2Mn(AlxGa1-x) alloys
Luo, H. B.1; Li, C. M.1,2; Hu, Q. M.1; Kulkova, S. E.3; Johansson, B.2,4,5,6; Vitos, L.2,4,7; Yang, R.1
Corresponding AuthorHu, Q. M.(qmhu@imr.ac.cn)
2011-09-01
Source PublicationACTA MATERIALIA
ISSN1359-6454
Volume59Issue:15Pages:5938-5945
AbstractIn this paper, the five-layer modulated (5M) martensitic structures of Ni2Mn(AlxGa1-x), with x = 0, 0.1 and 0.2, are investigated by the use of the exact muffin-tin orbital method in combination with the coherent potential approximation. The 5M martensite is modeled by varying c/a (shear) and wave-like displacements of the atoms on (1 1 0) plane (shuffle) scaled by eta according to Martynov and Kokorin (J. Phys. III 2, 739 (1992)). For Ni2MnGa, we obtain 5M martensite with equilibrium c/a of 0.92 and eta of 0.08, in reasonable agreement with the experiment results (0.94 and 0.06, respectively). c/a and eta are linearly coupled to each other. Al-doping increases c/a and decreases eta, but the linear c/a similar to eta coupling remains. Comparing the total energies of the 5M martensite and L2(1) austenite, we find that the martensite is more stable than the austenite. Al-doping increases the relative stability of the austenite and finally becomes energetically degenerated with the 5M martensite at an Al atomic fraction (x) of about 0.26. The relative phase stability is analyzed based on the calculated density of states. The calculated total magnetic moments mu(0) as a function of c/a exhibit a maximum around the equilibrium c/a. Al-doping reduces mu(0) (C) 2011 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
KeywordHeusler alloy First-principles calculations Modulated structure Martensitic transformation Shape memory alloys (SMA)
Funding OrganizationMoST of China ; NSFC ; Swedish Research Council ; Swedish Foundation for Strategic Research ; Hungarian Scientific Research Fund
DOI10.1016/j.actamat.2011.06.002
Indexed BySCI
Language英语
Funding ProjectMoST of China[2011CB606404] ; NSFC[50871114] ; Swedish Research Council ; Swedish Foundation for Strategic Research ; Hungarian Scientific Research Fund[T048827]
WOS Research AreaMaterials Science ; Metallurgy & Metallurgical Engineering
WOS SubjectMaterials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS IDWOS:000294086900007
PublisherPERGAMON-ELSEVIER SCIENCE LTD
Citation statistics
Cited Times:20[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/105282
Collection中国科学院金属研究所
Corresponding AuthorHu, Q. M.
Affiliation1.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China
2.Royal Inst Technol, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden
3.Russian Acad Sci, Siberian Branch, Inst Strength Phys & Mat Sci, Tomsk 634021, Russia
4.Uppsala Univ, Dept Phys, Condensed Matter Theory Grp, SE-75121 Uppsala, Sweden
5.Dalian Univ Technol, Sch Phys & Optoelect Technol, Dalian 116024, Peoples R China
6.Dalian Univ Technol, Coll Adv Sci & Technol, Dalian 116024, Peoples R China
7.Res Inst Solid State Phys & Opt, H-1525 Budapest, Hungary
Recommended Citation
GB/T 7714
Luo, H. B.,Li, C. M.,Hu, Q. M.,et al. First-principles investigations of the five-layer modulated martensitic structure in Ni2Mn(AlxGa1-x) alloys[J]. ACTA MATERIALIA,2011,59(15):5938-5945.
APA Luo, H. B..,Li, C. M..,Hu, Q. M..,Kulkova, S. E..,Johansson, B..,...&Yang, R..(2011).First-principles investigations of the five-layer modulated martensitic structure in Ni2Mn(AlxGa1-x) alloys.ACTA MATERIALIA,59(15),5938-5945.
MLA Luo, H. B.,et al."First-principles investigations of the five-layer modulated martensitic structure in Ni2Mn(AlxGa1-x) alloys".ACTA MATERIALIA 59.15(2011):5938-5945.
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