Effects of doping on anti-phase boundaries and the magnetic properties of the D03 structure in high silicon steel: first-principles insights
文献类型：期刊论文
| 作者 | Sun, Meng4; Li, Linxian4; Song, Hongyu4; Tang, Shuai4; Peng Q(彭庆)3; Shen, Guichang4; Xie, Tianwei2; Tan, Fengliang1; Liu, Zhenyu4 |
| 刊名 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
 |
| 出版日期 | 2025-02-10 |
| 页码 | 8 |
| ISSN号 | 1463-9076 |
| DOI | 10.1039/d4cp04178j |
| 通讯作者 | Tang, Shuai(tangshuai@ral.neu.edu.cn) ; Peng, Qing(pengqing@imech.ac.cn) |
| 英文摘要 | The D03 ordered structure is crucial for the room-temperature plasticity of high silicon steel. The formation of anti-phase boundaries (APBs) due to dislocation movement in the ordered structures hinders subsequent dislocation motion, leading to embrittlement. A low anti-phase boundary energy (gamma APB) can facilitate dislocation slip and enhance the plastic deformation capability of the ordered structures. In this study, we calculated gamma APB of two types of APBs of D03 (110) < 111 > by substituting Fe atoms with six transition metals: Ti, V, Cr, Zr, Nb, and Mo. We also evaluated the mechanical constants and magnetic moments of the doped D03 structures. The results show that doping Cr, Nb, and Mo significantly reduces gamma APB, positively affecting the plasticity of D03. Charge density analysis indicates that Cr, Nb, and Mo, particularly Cr and Mo, increase charge transfer between atoms across the APBs, enhancing interatomic interactions. This gives a new theoretical explanation for the experimental findings that Cr and Nb can improve the plasticity of high silicon steel. Additionally, alloying elements influence the total magnetic moment of D03 compounds by altering the local environment of Fe atoms closest to Si, interatomic interactions, and the unpaired electrons in the d-band of the compounds. |
| 分类号 | 二类/Q1 |
| WOS关键词 | TOTAL-ENERGY CALCULATIONS ; ELECTRONIC-STRUCTURE ; SITE OCCUPATION ; ALLOYS ; TEMPERATURE ; IMPURITIES ; PLASTICITY ; DUCTILITY ; ELEMENTS ; SOLUTES |
| 资助项目 | National Natural Science Foundation of China[12272378] ; NSFC[2022RALKFKT006] ; Open Research Fund of State Key Laboratory of Rolling and Automation, Northeastern University |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:001426018500001 |
| 资助机构 | National Natural Science Foundation of China ; NSFC ; Open Research Fund of State Key Laboratory of Rolling and Automation, Northeastern University |
| 其他责任者 | Tang, Shuai ; 彭庆 |
| 源URL | [http://dspace.imech.ac.cn/handle/311007/100143]  |
| 专题 | 力学研究所_非线性力学国家重点实验室 |
| 作者单位 | 1.Hunan Univ Humanities Sci & Technol, Sch Mat & Environm Engn, Loudi 417000, Hubei, Peoples R China 2.Beijing Shougang Co LTD, Qianan 064400, Peoples R China; 3.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China; 4.Northeastern Univ, State Key Lab Rolling & Automat, Shenyang 110819, Peoples R China; |
| 推荐引用方式 GB/T 7714 | Sun, Meng,Li, Linxian,Song, Hongyu,et al. Effects of doping on anti-phase boundaries and the magnetic properties of the D03 structure in high silicon steel: first-principles insights[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2025:8. |
| APA | Sun, Meng.,Li, Linxian.,Song, Hongyu.,Tang, Shuai.,彭庆.,...&Liu, Zhenyu.(2025).Effects of doping on anti-phase boundaries and the magnetic properties of the D03 structure in high silicon steel: first-principles insights.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,8. |
| MLA | Sun, Meng,et al."Effects of doping on anti-phase boundaries and the magnetic properties of the D03 structure in high silicon steel: first-principles insights".PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2025):8. |
入库方式： OAI收割
来源：力学研究所
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