Structure, magnetism, electronic properties and high magnetic-field-induced stability of alloy carbide M7C3
文献类型：期刊论文
| 作者 | Wang, Yu1 ; Hou, Tingping1; Li, Zihua1; Lin, Hengfu1; Yang, Xiaoping2; Wu, Guanghui1; Zhang, Dong1; Wu, Kaiming1
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| 刊名 | JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
 |
| 出版日期 | 2021-11-15 |
| 卷号 | 538 |
| ISSN号 | 0304-8853 |
| 关键词 | Alloy carbide Magnetic moment Electronic structure High magnetic field |
| DOI | 10.1016/j.jmmm.2021.168263 |
| 通讯作者 | Hou, Tingping(houtingping@wust.edu.cn) ; Wu, Kaiming(wukaiming@wust.edu.cn) |
| 英文摘要 | Previous experiments have proven that a high magnetic field can make alloy carbide M7C3 (M = Fe, Cr) precipitate ahead of time at intermediate temperatures. First-principles calculations are employed to search the source of magnetic-field-induced alloy carbides precipitation behaviors of orthorhombic M7C3. The basic building units for M7C3 crystals are polyhedrons formed by metal atoms and C atoms. The framework structure of o-M7C3 consists of metal tetrahedrons, metal octahedrons and triangular metal prisms. Magnetic calculations show that the substitution of Cr atoms causes the magnetic moments of the Fe atoms to decrease to different extents. Moreover, Cr atoms also have a magnetic moment antiparallel to the Fe atoms. Electronic structure calculations indicate that the bonds in M7C3 are a mixture of ionic, covalent and metal bonds. The substitution of Cr atoms weakens the ionic and covalent bonds between the Fe and C atoms; however, strengthen the metal bonds between the Fe and Cr atoms. The magnetic free energy change of M7C3 is larger than that of M2C and M3C at 823 K with a 12 Tesla field, which agrees well with the experimental results for a magnetic field promoting the precipitation of M7C3. This study provides a theoretical basis for the precipitation behaviors induced by magnetic fields in steels. |
| WOS关键词 | MECHANICAL-PROPERTIES ; MOLECULAR-DYNAMICS ; 1ST PRINCIPLES ; STEEL ; TRANSFORMATION ; PRECIPITATION ; KINETICS ; CR7C3 |
| 资助项目 | National Natural Science Foundation of China[U1532268] ; National Natural Science Foundation of China[U20A20279] ; National Natural Science Foundation of China[11404249] ; National Natural Science Foundation of China[U1632162] ; Excellent Young and Middleaged Science and Technology Innovation Team in Colleges and Universities of Hubei Province[T201903] ; State Key Laboratory of Refractories and Metallurgy[2018QN01] ; Hubei Province Key Laboratory of Systems Science in Metallurgical Process[Z201701] ; 111 Project |
| WOS研究方向 | Materials Science ; Physics |
| 语种 | 英语 |
| 出版者 | ELSEVIER |
| WOS记录号 | WOS:000686133800008 |
| 资助机构 | National Natural Science Foundation of China ; Excellent Young and Middleaged Science and Technology Innovation Team in Colleges and Universities of Hubei Province ; State Key Laboratory of Refractories and Metallurgy ; Hubei Province Key Laboratory of Systems Science in Metallurgical Process ; 111 Project |
| 源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/124422]  |
| 专题 | 中国科学院合肥物质科学研究院 |
| 通讯作者 | Hou, Tingping; Wu, Kaiming |
| 作者单位 | 1.Wuhan Univ Sci & Technol, State Key Lab Refractories & Met, Hubei Prov Key Lab Syst Sci Met Proc, Int Res Inst Steel Technol,Collaborat Innovat Ctr, Wuhan 430081, Peoples R China 2.Chinese Acad Sci, Anhui Prov Key Lab Condensed Matter Phys Extreme, High Field Magnet Lab, Hefei 230031, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, Yu,Hou, Tingping,Li, Zihua,et al. Structure, magnetism, electronic properties and high magnetic-field-induced stability of alloy carbide M7C3[J]. JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS,2021,538. |
| APA | Wang, Yu.,Hou, Tingping.,Li, Zihua.,Lin, Hengfu.,Yang, Xiaoping.,...&Wu, Kaiming.(2021).Structure, magnetism, electronic properties and high magnetic-field-induced stability of alloy carbide M7C3.JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS,538. |
| MLA | Wang, Yu,et al."Structure, magnetism, electronic properties and high magnetic-field-induced stability of alloy carbide M7C3".JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS 538(2021). |
入库方式： OAI收割
来源：合肥物质科学研究院
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