Atomistic understanding of interfacial processing mechanism of silicon in water environment: A ReaxFF molecular dynamics simulation

doi:10.1007/s11465-021-0642-6

Front. Mech. Eng.

2021, Vol. 16

Issue (3) : 570-579 https://doi.org/10.1007/s11465-021-0642-6

RESEARCH ARTICLE

Atomistic understanding of interfacial processing mechanism of silicon in water environment: A ReaxFF molecular dynamics simulation

Song YUAN¹, Xiaoguang GUO¹(

), Penghui LI¹, Shuohua ZHANG¹, Ming LI¹, Zhuji JIN¹, Renke KANG¹, Dongming GUO¹, Fumin LIU², Lemin ZHANG²

¹. Key Laboratory for Precision and Non-Traditional Machining Technology of Ministry of Education, Dalian University of Technology, Dalian 116024, China
². Beijing Institute of Aerospace Control Device, Beijing 100854, China

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Abstract

The interfacial wear between silicon and amorphous silica in water environment is critical in numerous applications. However, the understanding regarding the micro dynamic process is still unclear due to the limitations of apparatus. Herein, reactive force field simulations are utilized to study the interfacial process between silicon and amorphous silica in water environment, exploring the removal and damage mechanism caused by pressure, velocity, and humidity. Moreover, the reasons for high removal rate under high pressure and high velocity are elucidated from an atomic perspective. Simulation results show that the substrate is highly passivated under high humidity, and the passivation layer could alleviate the contact between the abrasive and the substrate, thus reducing the damage and wear. In addition to more Si-O-Si bridge bonds formed between the abrasive and the substrate, new removal pathways such as multibridge bonds and chain removal appear under high pressure, which cause higher removal rate and severer damage. At a higher velocity, the abrasive can induce extended tribochemical reactions and form more interfacial Si-O-Si bridge bonds, hence increasing removal rate. These results reveal the internal cause of the discrepancy in damage and removal rate under different conditions from an atomic level.

Keywords silicon ReaxFF molecular dynamics friction damage

Corresponding Author(s): Xiaoguang GUO

Just Accepted Date: 04 June 2021 Online First Date: 22 July 2021 Issue Date: 24 September 2021

Cite this article:

Song YUAN,Xiaoguang GUO,Penghui LI, et al. Atomistic understanding of interfacial processing mechanism of silicon in water environment: A ReaxFF molecular dynamics simulation[J]. Front. Mech. Eng., 2021, 16(3): 570-579.

URL:

https://academic.hep.com.cn/fme/EN/10.1007/s11465-021-0642-6
https://academic.hep.com.cn/fme/EN/Y2021/V16/I3/570

Fig.1 Tribochemical model of silicon and silica in water environment.

Fig.2 Plots of number of species over time under the reaction and downward stages; the number is the mean value by averaging the data of three samples. (a) Low humidity and (b) high humidity.

Fig.3 Variations of number of interfacial species in sliding: (a) Si-OH bonds in the silicon substrate, (b) Si-H-Si and Si-H bonds in the silicon substrate, (c) Si-O-Si bonds in the silicon substrate; and (d) Si-O-Si bridge bonds between the silicon substrate and the silica abrasive. The curve represents the mean value and standard deviation respectively by averaging the data of three samples.

Fig.4 Comparisons of number of adsorptive species under different humidity after sliding 200 ps, showing the mean value by averaging the data of three samples: Numbers of species under (a) 1 GPa, (b) 2 GPa, and (c) 4 GPa.

Fig.5 Plots of friction force with sliding time under different humidity and pressures, showing the mean value by averaging the data of three samples: (a) Friction force under different pressures and low humidity and (b) friction force under different pressures and high humidity.

Fig.6 Plots of friction force with sliding time under different humidity and velocities, showing the mean value by averaging the data of three samples: (a) Friction force under different velocities and low humidity and (b) friction force under different velocities and high humidity.

Fig.7 Variations of number of interfacial species during sliding under different velocities: (a) Si-O-Si bonds in the silicon substrate; (b) Si-H bonds in the silicon substrate; (c) Si-O-Si bridge bonds between the silicon substrate and the amorphous silica abrasive; and (d) Si-H-Si bonds in the silicon substrate. The curve represents the mean value and standard deviation respectively by averaging the data of three samples.

Fig.8 Plots of relative potential energy over sliding time under different velocities, showing the mean value by averaging the data of three samples.

Fig.9 Snapshots during the vertical separation under different humidity and pressures.

Fig.10 Number of silicon atoms removed during the vertical separation: (a) Low humidity and (b) high humidity.

Fig.11 Snapshots of removal pathways during sliding: (a) Multiplied bond removal and (b) chain removal.

Fig.12 Plots of relative potential energy at a velocity of 20 m/s during the vertical separation, showing the mean value by averaging the data of three samples: (a) Relative potential energy under low humidity and (b) relative potential energy under high humidity.

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