First-principles investigations of the five-layer modulated martensitic structure in Ni2Mn(AlxGa1-x) alloys

doi:10.1016/j.actamat.2011.06.002

IMR OpenIR

	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
通讯作者	Hu, Q. M.(qmhu@imr.ac.cn)
	2011-09-01
发表期刊	ACTA MATERIALIA
ISSN	1359-6454
卷号	59 期号:15 页码:5938-5945
摘要	In 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.
关键词	Heusler alloy First-principles calculations Modulated structure Martensitic transformation Shape memory alloys (SMA)
资助者	MoST of China ; NSFC ; Swedish Research Council ; Swedish Foundation for Strategic Research ; Hungarian Scientific Research Fund
DOI	10.1016/j.actamat.2011.06.002
收录类别	SCI
语种	英语
资助项目	MoST of China[2011CB606404] ; NSFC[50871114] ; Swedish Research Council ; Swedish Foundation for Strategic Research ; Hungarian Scientific Research Fund[T048827]
WOS研究方向	Materials Science ; Metallurgy & Metallurgical Engineering
WOS类目	Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS记录号	WOS:000294086900007
出版者	PERGAMON-ELSEVIER SCIENCE LTD
引用统计	被引频次：24[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/105282
专题	中国科学院金属研究所
通讯作者	Hu, Q. M.
作者单位	1.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
推荐引用方式 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.