石墨烯与不锈钢微结构表面黏附行为的分子动力学模拟研究

doi:10.11896/cldb.21050249

Abstract
Figure/Table
References
Related Citation (15)

Download:

Full Text ( PDF ) (7290KB)
Export: BibTeX | EndNote (RIS)

Abstract The adhesion combination of graphene and stainless steel is of great significance to the application of stainless steel materials. The surface morphology of stainless steel may affect the adhesion behavior of graphene. Reasonable microstructure morphology and parameters are conducive to the adsorption of graphene and enhance the overall performance of graphene on stainless steel surfaces. The molecular dynamics (MD) simulation model of rectangular, corrugated, semi-circular and peak cross-section microstructure stainless steel is established in this work. With the MD simulation, the adsorption energy and force between the microstructure and graphene are explored and the adhesion mechanism of graphene on the surface of stainless steel is also revealed. Studies have also shown that the adhesion state of graphene is affected by the microstructure morphology and parameters. In the simulation, the adhesion energy reaches the maximum value when the graphene has fully adhered to the microstructure surface. In the rectangular and corrugated cross-section microstructures, different graphene adhesion states can be achieved by parameter adjustment. It is shown that the normal force is significantly affected by the microstructure morphology. Under the condition of the same microstructure morphology, the normal force of graphene in various adsorption states has little difference. The normal force contri-butes little to the constraint of graphene and the horizontal force is the main factor to maintain the stable adsorption of graphene. The research results can provide theoretical guidance for the adhesion application of graphene on the surface of stainless steel.

Key words： graphene stainless steel microstructure adhesion molecular dynamics simulation

Published: 10 January 2023 Online: 2023-01-31

CLC number:

TQ127.1

Fund:National Natural Science Foundation of China (51775146,52075129,51535003).

	Service
	E-mail this article
	Add to my bookshelf
	Add to citation manager
	E-mail Alert
	RSS
	Articles by authors
	BAI Qingshun
	GUO Wanmin
	DOU Yuhao
	GUO Yongbo
	ZHANG Feihu

Cite this article:

BAI Qingshun,GUO Wanmin,DOU Yuhao, et al. Molecular Dynamics Simulation of the Surface Adhesion Behavior Between Graphene and Stainless Steel Microstructures[J]. Materials Reports, 2023, 37(1): 21050249-6.

URL:

http://www.mater-rep.com/EN/10.11896/cldb.21050249 OR http://www.mater-rep.com/EN/Y2023/V37/I1/21050249

1 Novoselov K S, Geim A K, Morozov S V, et al. Science, 2004, 306(5696), 666.
2 Bae S, Kim H, Lee Y, et al. Nature Nanotechnology, 2010, 5(8), 574.
3 El-Kady M F, Strong V, Dubin S, et al. Science, 2012, 335(6074), 1326.
4 Kim K S, Zhao Y, Jang H, et al. Nature, 2009, 457(7230), 706.
5 Kobayashi T, Bando M, Kimura N, et al. Applied Physics Letters, 2013, 102(2), 23112.
6 Li X S, Cai W W, An J, et al. Science, 2009, 324(5932), 1312.
7 Li X S, Cai W W, Colombo L, et al. Nano Letters, 2009, 9(12), 4268.
8 Wehling T O, Katsnelson M I, Lichtenstein A I. Physical Review B, 2009, 80(8), 085428.
9 Wintterlin J, Bocquet M L. Surface Science, 2009, 603(10-12), 1841.
10 Zhou S Y, Gweon G H, Fedorov A V, et al. Nature Materials, 2007, 6(11), 916.
11 Meyer J C, Geim A K, Katsnelson M I, et al. Nature, 2007, 446(7131), 60.
12 Lui C H, Liu L, Mak K F, et al. Nature, 2009, 462(7271), 339.
13 Yoon T, Shin W C, Kim T Y, et al. Nano Letters, 2012, 12(3), 1448.
14 Zhang Z, Li T. Journal of Applied Physics, 2011, 110(8), 83526.
15 Zong Z, Chen C L, Dokmeci M R, et al. Journal of Applied Physics, 2010, 107(2), 26104.
16 Torres J, Zhu Y, Liu P, et al. Physica Status Solidi(a), 2018, 215(1), 1700512.
17 Gao X Y, Yu X Y, Li B X, et al. Advanced Materials Interfaces, 2017, 4(9), 1601023.
18 Jiang T, Zhu Y. Nanoscale, 2015, 7(24), 10760.
19 Bai Q S, Shen R Q, He X, et al. Acta Physica Sinica, 2018, 67(3), 030201(in Chinese).
白清顺, 沈荣琦, 何欣, 等. 物理学报, 2018, 67(3), 030201.
20 Baddoo N R. Journal of Constructional Steel Research, 2008, 64(11), 1199.
21 Berman D, Erdemir A, Sumant A V. Carbon, 2013, 59, 167.
22 Guo W M, Bai Q S, Dou Y H, et al. Surface Technology, 2021, 50(4), 43(in Chinese).
郭万民, 白清顺, 窦昱昊, 等. 表面技术, 2021, 50(4), 43.
23 Bunch J S, Dunn M L. Solid State Communications, 2012, 152(15), 1359.
24 Guo X M, Qing F Z, Li X S. Acta Physica Sinica, 2021, 70(9), 7(in Chinese).
郭晓蒙, 青芳竹, 李雪松. 物理学报, 2021, 70(9), 7.
25 Wang W D, Li L L, Yang C G, et al. Acta Physica Sinica, 2016, 65(16), 160201(in Chinese).
王卫东, 李龙龙, 杨晨光, 等. 物理学报, 2016, 65(16), 160201.
26 Zhou X W, Foster M E, Sills R B. Journal of Computational Chemistry, 2018, 39(29), 2420.
27 Brenner D W. Physica Status Solidi(b), 2000, 217(1), 23.
28 Wang P, Cao Q, Yan Y, et al. Nanomaterials, 2019, 9(1), 59.
29 Dabaghmanesh S, Neek-Amal M, Partoens B, et al. Chemical Physics Letters, 2017, 687, 188.
30 Ptak F, Almeida C M, Prioli R. Scientific Reports, 2019, 9(1), 14555.