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Theoretical investigation of the effects of composition and atomic disordering on the properties of Ni2Mn(Al1-xGax) alloy
Luo, H. B.1; Li, C. M.1,2; Hu, Q. M.1; Yang, R.1; Johansson, B.2,3,4,5; Vitos, L.2,3,6
Corresponding AuthorHu, Q. M.(qmhu@imr.ac.cn)
2011-02-01
Source PublicationACTA MATERIALIA
ISSN1359-6454
Volume59Issue:3Pages:971-980
AbstractThe influences of composition and Mn-Ga/Al disordering on the magnetic and elastic properties of the Ni2Mn(Al1-xGax) Hensler alloy are investigated by the use of the first-principles exact muffin-tin orbital method in combination with coherent-potential approximation. The transition temperature from the completely disordered B2 phase to the ordered L2(1) phase, estimated by the use of Bragg-Williams-Gorsky approximation, is in excellent agreement with experiments. The site-occupancy in the partially disordered alloy is determined by comparing the free energies of the alloys with different site-occupation configurations. It is found that Mn atoms generally prefer to exchange with Al atoms for the alloy with low degree of disorder and low Ga concentration. With increasing degree of disorder and Ga concentration, Mn may exchange with Ga as well. The total magnetic moment of the completely ordered alloy exhibits a minimum around x = 0.7 due to the competition between the increasing magnetic moments of Mn atoms and the decreasing moments of Ni atoms with increasing x. For the partially disordered alloy, both total and local magnetic moments of Mn and Ni decrease linearly with increasing degree of disorder, and Ga atoms show significant magnetism. The shear moduli C of the alloys are calculated with respect to both x and the degree of disorder. The results show that C decreases with increasing x and degree of disorder. The dependence on composition and on the degree of disorder of the martensitic transition temperatures is discussed in terms of the calculated C. (C) 2010 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
KeywordHeusler alloy First-principles calculations Elastic constants Martensitic transformation
Funding OrganizationMoST of China ; NSFC (RFBR-NSFC) ; Swedish Research Council ; Swedish Foundation for Strategic Research ; Hungarian Scientific Research Fund ; Carl Tryggers Foundation
DOI10.1016/j.actamat.2010.10.023
Indexed BySCI
Language英语
Funding ProjectMoST of China[2006CB605104] ; NSFC (RFBR-NSFC)[50631030] ; NSFC (RFBR-NSFC)[50871114] ; NSFC (RFBR-NSFC)[08-02-92201a] ; Swedish Research Council ; Swedish Foundation for Strategic Research ; Hungarian Scientific Research Fund[T048827] ; Carl Tryggers Foundation
WOS Research AreaMaterials Science ; Metallurgy & Metallurgical Engineering
WOS SubjectMaterials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS IDWOS:000286690100012
PublisherPERGAMON-ELSEVIER SCIENCE LTD
Citation statistics
Cited Times:21[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/105670
Collection中国科学院金属研究所
Corresponding AuthorHu, Q. M.
Affiliation1.Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Peoples R China
2.Royal Inst Technol, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden
3.Uppsala Univ, Condensed Matter Theory Grp, Dept Phys, SE-75121 Uppsala, Sweden
4.Dalian Univ Technol, Sch Phys & Optoelect Technol, Dalian 116024, Peoples R China
5.Dalian Univ Technol, Coll Adv Sci & Technol, Dalian 116024, Peoples R China
6.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. Theoretical investigation of the effects of composition and atomic disordering on the properties of Ni2Mn(Al1-xGax) alloy[J]. ACTA MATERIALIA,2011,59(3):971-980.
APA Luo, H. B.,Li, C. M.,Hu, Q. M.,Yang, R.,Johansson, B.,&Vitos, L..(2011).Theoretical investigation of the effects of composition and atomic disordering on the properties of Ni2Mn(Al1-xGax) alloy.ACTA MATERIALIA,59(3),971-980.
MLA Luo, H. B.,et al."Theoretical investigation of the effects of composition and atomic disordering on the properties of Ni2Mn(Al1-xGax) alloy".ACTA MATERIALIA 59.3(2011):971-980.
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