The Fe-N system: crystal structure prediction, phase stability, and mechanical properties
文献类型：期刊论文
| 作者 | Bao, Ergen1,2; Zhao, Jinbin1; Gao, Qiang1,3; Shahid, Ijaz1; Ma, Hui1; Luo, Yixiu1; Liu, Peitao1; Sun, Yan1; Chen, Xing-Qiu1 |
| 刊名 | COMPUTATIONAL MATERIALS SCIENCE
 |
| 出版日期 | 2025-03-01 |
| 卷号 | 251页码:12 |
| 关键词 | First-principles Fe-N compounds Mechanical properties Hardness |
| ISSN号 | 0927-0256 |
| DOI | 10.1016/j.commatsci.2025.113739 |
| 通讯作者 | Ma, Hui(hma@imr.ac.cn) ; Chen, Xing-Qiu(xingqiu.chen@imr.ac.cn) |
| 英文摘要 | Nitriding introduces nitrides into the surface of steels, significantly enhancing the surface mechanical properties. By combining the variable composition evolutionary algorithm and first-principles calculations based on density functional theory, 50 thermodynamically stable or metastable Fe-N compounds with various stoichiometric ratios were identified, exhibiting also dynamic and mechanical stability. The mechanical properties of these structures were systematically studied, including the bulk modulus, shear modulus, Young's modulus, Poisson's ratio, Pugh's ratio, Cauchy pressure, Klemen parameters, universal elastic anisotropy, Debye temperature, and Vickers hardness. All identified stable and metastable Fe-N compounds were found in the ductile region, with most exhibiting homogeneous elastic properties and isotropic metallic bonding overall. As the nitrogen concentration increases, their bulk moduli generally increase as well. The Vickers hardness values of Fe-N compounds range from 3.5 to 10.5 GPa, which are significantly higher than that of pure Fe (2.0 GPa), due to the stronger Fe-N bonds strength. This study provides insights into optimizing and designing Fe-N alloys with tailored mechanical properties. |
| 资助项目 | National Science and Technology Major Project of China[J2019-VI-0019-0134] ; Liaoning Provincial Natural Science Foundation Project of China[2023-MS-017] ; National Natural Science Foundation of China[52188101] ; Special Projects of the Central Government in Guidance of Local Science and Technology Development[2024010859-JH6/1006] |
| WOS研究方向 | Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:001422210400001 |
| 出版者 | ELSEVIER |
| 资助机构 | National Science and Technology Major Project of China ; Liaoning Provincial Natural Science Foundation Project of China ; National Natural Science Foundation of China ; Special Projects of the Central Government in Guidance of Local Science and Technology Development |
| 源URL |  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Ma, Hui; Chen, Xing-Qiu |
| 作者单位 | 1.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China 2.Northeastern Univ, Sch Mat Sci & Engn, Shenyang 110819, Peoples R China 3.Shenyang Univ Technol, Sch Sci, Shenyang 110870, Peoples R China |
| 推荐引用方式 GB/T 7714 | Bao, Ergen,Zhao, Jinbin,Gao, Qiang,et al. The Fe-N system: crystal structure prediction, phase stability, and mechanical properties[J]. COMPUTATIONAL MATERIALS SCIENCE,2025,251:12. |
| APA | Bao, Ergen.,Zhao, Jinbin.,Gao, Qiang.,Shahid, Ijaz.,Ma, Hui.,...&Chen, Xing-Qiu.(2025).The Fe-N system: crystal structure prediction, phase stability, and mechanical properties.COMPUTATIONAL MATERIALS SCIENCE,251,12. |
| MLA | Bao, Ergen,et al."The Fe-N system: crystal structure prediction, phase stability, and mechanical properties".COMPUTATIONAL MATERIALS SCIENCE 251(2025):12. |
入库方式： OAI收割
来源：金属研究所
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