Formation and Performance of Diamond (111)/Cu Interface from First-Principles Calculation

doi:10.3390/coatings12050619

CORC > 兰州理工大学 > 兰州理工大学

	Formation and Performance of Diamond (111)/Cu Interface from First-Principles Calculation
	Zhao, Yongsheng 1,2; Yan, Fengyun 1; An, Yi 1
刊名	COATINGS
	2022-05-01
卷号	12 期号:5
关键词	composite adsorption energies first principles ABINIT
DOI	10.3390/coatings12050619
英文摘要	The interface formation and properties of composite materials are very important for the preparation of composite materials, and the bonding state and charge transfer between atoms in the interface have a particularly significant effect on the interface formation. In this work, the first-principles calculation method was used to study the adsorption behavior and molecular dynamics of copper atoms on the (111) surface of H-terminated diamond, and the adsorption energy and adhesion work of Cu atoms were calculated. The results show that the adsorption of copper atoms is not sensitive to the diamond (111) surface, the adsorption work is very small at the four high symmetry positions, and the adhesion work is the largest at the T4 position and is 0.6106 J/m(2). Furthermore, according to the electron localization function (ELF) analysis, there is no compound formation between Cu and H atoms; only a small amount of charge transfer exists, which belongs to physical adsorption. The diamond-copper interface formed by the growth of adsorption sites is a metastable structure without energy stability. This work provides an important theoretical reference for understanding the formation mechanism of copper-based diamond composites.
WOS研究方向	Materials Science ; Physics
语种	英语
出版者	MDPI
WOS记录号	WOS:000803558200001
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/158665]
专题	兰州理工大学
作者单位	1.Lanzhou Univ Technol, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Peoples R China; 2.Lanzhou Inst Technol, Sch Mechatron Engn, Lanzhou 730050, Peoples R China
推荐引用方式 GB/T 7714	Zhao, Yongsheng,Yan, Fengyun,An, Yi. Formation and Performance of Diamond (111)/Cu Interface from First-Principles Calculation[J]. COATINGS,2022,12(5).
APA	Zhao, Yongsheng,Yan, Fengyun,&An, Yi.(2022).Formation and Performance of Diamond (111)/Cu Interface from First-Principles Calculation.COATINGS,12(5).
MLA	Zhao, Yongsheng,et al."Formation and Performance of Diamond (111)/Cu Interface from First-Principles Calculation".COATINGS 12.5(2022).