The Fe-N system: crystal structure prediction, phase stability, and mechanical properties

doi:10.1016/j.commatsci.2025.113739

IMR OpenIR

	The Fe-N system: crystal structure prediction, phase stability, and mechanical properties
	Bao, Ergen 1,2; Zhao, Jinbin 1; Gao, Qiang 1,3; Shahid, Ijaz 1; Ma, Hui 1; Luo, Yixiu 1; Liu, Peitao 1; Sun, Yan 1; Chen, Xing-Qiu 1
通讯作者	Ma, Hui(hma@imr.ac.cn) ; Chen, Xing-Qiu(xingqiu.chen@imr.ac.cn)
	2025-03-01
发表期刊	COMPUTATIONAL MATERIALS SCIENCE
ISSN	0927-0256
卷号	251 页码:12
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.
关键词	First-principles Fe-N compounds Mechanical properties Hardness
资助者	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
DOI	10.1016/j.commatsci.2025.113739
收录类别	SCI
语种	英语
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
WOS类目	Materials Science, Multidisciplinary
WOS记录号	WOS:001422210400001
出版者	ELSEVIER
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/179996
专题	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.