Molecular Dynamics Investigation of Metastable Structure and Hybridization Bond Evolution in High-Entropy CoCrFeNi Heterostructured Amorphous Carbon Films

doi:10.1021/acs.langmuir.4c02056

IMR OpenIR

	Molecular Dynamics Investigation of Metastable Structure and Hybridization Bond Evolution in High-Entropy CoCrFeNi Heterostructured Amorphous Carbon Films
	Zhou, Yefei 1,2; Ding, Ming 1; Niu, Xinyue 1; Xing, Xiaolei 1; Wang, Dianlong 1; Yang, Qingxiang 2; Pan, Deng 1; Xiao, Jianwei 3; Shi, Zhijun 1
通讯作者	Xiao, Jianwei(jwxiao@imr.ac.cn) ; Shi, Zhijun(shizj@ysu.edu.cn)
	2024-08-16
发表期刊	LANGMUIR
ISSN	0743-7463
卷号	40 期号:34 页码:18242-18253
摘要	Heterogeneous element doping in amorphous carbon films can reduce residual stresses and improve plastic deformation. Nevertheless, the effects of dopant content and size on the metastable transition mechanism between sp(2)-C and sp(3)-C atoms during the deformation process are unclear and difficult to be in situ observed and researched, experimentally. In this work, the mechanical properties and the structural evolution during the nanoindentation of amorphous CoCrFeNi sphere-doped carbon heterostructured films with different radii were simulated. The results indicate that the hardness H and elastic modulus E of the films decreased with the increase of the dopant addition. H decreases from 50.69 to 28.94 GPa, and E decreases from 664.39 to 448.62 GPa. The decrease in the elastic recovery and the enlargement of the shear transition zones indicate that the presence of the amorphous CoCrFeNi dopant can significantly improve the plastic deformation capacity of the films. During the nanoindentation process, the spherical dopants reduce the stress and shear strain of the regions under the indenter in a-C films. The reduction of compressive and shear stresses in the film can inhibit the C atom metastable transition from sp(2)-C to sp(3)-C. This can provide a theoretical basis for the development and design of heavy-load and high-deformation-rate a-C films.
资助者	National Natural Science Foundation of China ; Hebei Natural Science Foundation ; S&T Program of Hebei ; Aeronautical Science Foundation of China ; Open Fund Projects of State Key Laboratory of Special Surface Protection Materials and Application Technology
DOI	10.1021/acs.langmuir.4c02056
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[52205205] ; National Natural Science Foundation of China[52375208] ; Hebei Natural Science Foundation[E2024203093] ; Hebei Natural Science Foundation[E2024203056] ; Hebei Natural Science Foundation[E2024203127] ; Hebei Natural Science Foundation[E2020203022] ; S&T Program of Hebei[236Z1809G] ; Aeronautical Science Foundation of China[201945099002] ; Open Fund Projects of State Key Laboratory of Special Surface Protection Materials and Application Technology[CBGZJJ2023-2-04]
WOS研究方向	Chemistry ; Materials Science
WOS类目	Chemistry, Multidisciplinary ; Chemistry, Physical ; Materials Science, Multidisciplinary
WOS记录号	WOS:001293319200001
出版者	AMER CHEMICAL SOC
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/189012
专题	中国科学院金属研究所
通讯作者	Xiao, Jianwei; Shi, Zhijun
作者单位	1.Yanshan Univ, Sch Mech Engn, Qinhuangdao 066004, Peoples R China 2.Yanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Peoples R China 3.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Zhou, Yefei,Ding, Ming,Niu, Xinyue,et al. Molecular Dynamics Investigation of Metastable Structure and Hybridization Bond Evolution in High-Entropy CoCrFeNi Heterostructured Amorphous Carbon Films[J]. LANGMUIR,2024,40(34):18242-18253.
APA	Zhou, Yefei.,Ding, Ming.,Niu, Xinyue.,Xing, Xiaolei.,Wang, Dianlong.,...&Shi, Zhijun.(2024).Molecular Dynamics Investigation of Metastable Structure and Hybridization Bond Evolution in High-Entropy CoCrFeNi Heterostructured Amorphous Carbon Films.LANGMUIR,40(34),18242-18253.
MLA	Zhou, Yefei,et al."Molecular Dynamics Investigation of Metastable Structure and Hybridization Bond Evolution in High-Entropy CoCrFeNi Heterostructured Amorphous Carbon Films".LANGMUIR 40.34(2024):18242-18253.