First-principles investigations of the five-layer modulated martensitic structure in Ni2Mn(AlxGa1-x) alloys
文献类型：期刊论文
| 作者 | Luo, H. B.2; Li, C. M.2,3; Hu, Q. M.2; Kulkova, S. E.4; Johansson, B.3,5,6,7; Vitos, L.1,3,5; Yang, R.2 |
| 刊名 | ACTA MATERIALIA
 |
| 出版日期 | 2011-09-01 |
| 卷号 | 59期号:15页码:5938-5945 |
| 关键词 | Heusler alloy First-principles calculations Modulated structure Martensitic transformation Shape memory alloys (SMA) |
| ISSN号 | 1359-6454 |
| DOI | 10.1016/j.actamat.2011.06.002 |
| 通讯作者 | Hu, Q. M.(qmhu@imr.ac.cn) |
| 英文摘要 | 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. |
| 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 |
| 语种 | 英语 |
| WOS记录号 | WOS:000294086900007 |
| 出版者 | PERGAMON-ELSEVIER SCIENCE LTD |
| 资助机构 | MoST of China ; NSFC ; Swedish Research Council ; Swedish Foundation for Strategic Research ; Hungarian Scientific Research Fund |
| 源URL | [http://ir.imr.ac.cn/handle/321006/105281]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Hu, Q. M. |
| 作者单位 | 1.Res Inst Solid State Phys & Opt, H-1525 Budapest, Hungary 2.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China 3.Royal Inst Technol, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden 4.Russian Acad Sci, Siberian Branch, Inst Strength Phys & Mat Sci, Tomsk 634021, Russia 5.Uppsala Univ, Dept Phys, Condensed Matter Theory Grp, SE-75121 Uppsala, Sweden 6.Dalian Univ Technol, Sch Phys & Optoelect Technol, Dalian 116024, Peoples R China 7.Dalian Univ Technol, Coll Adv Sci & Technol, Dalian 116024, Peoples R China |
| 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. |
入库方式： OAI收割
来源：金属研究所
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