Molecular dynamics simulation of the tribological performance of amorphous/amorphous nano-laminates

doi:10.1016/j.jmst.2021.07.027

Abstract

Abstract:

Because the amorphous/amorphous nano-laminates could enhance significantly the mechanical properties of the amorphous materials, they have been widely studied as a new group of structural materials. In this study, the nano-scratch performance of the Cu₈₀Zr₂₀/Cu₂₀Zr₈₀ (A/B-type) and the Cu₂₀Zr₈₀/Cu₈₀Zr₂₀ (B/A-type) amorphous/amorphous nano-laminates was evaluated by molecular dynamics simulation. Their dependences on the type of indenter, layer thickness, stacking mode and scratch depth were systematically analyzed. There is a significant size effect for the tribological properties of amorphous/amorphous nanolaminates that the friction force of the A/B-type increases with the increase of layer thickness, but the friction force of the B/A-type decreases as the layer thickness increase. The interface has an obvious obstruction effect on the shear deformation and reduces the plastic affected region below the scratched groove. Particularly, the contact environment of the indenter bottom has an important influence on the normal force, so it's not that the deeper the depth, the greater the normal force. Hence it should not be ignored when evaluating the tribological properties of the amorphous/amorphous nano-laminates. This work can deepen the understanding of hetero-interface on the deformation mechanism during nano-scratch, and help to design amorphous nano-laminates with tailored tribological performance for practical applications.

Key words: Amorphous/amorphous nano-laminates, Nano-scratch, Molecular dynamics simulation, Tribology

Dongpeng Hua, Wan Wang, Dawei Luo, Qing Zhou, Shuo Li, Junqin Shi, Maosen Fu, Haifeng Wang. Molecular dynamics simulation of the tribological performance of amorphous/amorphous nano-laminates[J]. J. Mater. Sci. Technol., 2022, 105: 226-236.

Figures/Tables 14

Fig. 1. Atomic configurations of Cu80Zr20/Cu20Zr80 (A/B-type) nano-laminates with different layer thicknesses: (a) h = 0.5 nm, (b) 1 nm, (c) 2 nm, (d) 4 nm and (e) 8 nm. (f) Atomic configurations of Cu20Zr80/Cu80Zr20 (B/A-type) amorphous/amorphous nano-laminates with h = 8 nm.

Fig. 2. (a) MD simulation model of nano-scratch. (b) Schematic illustration of tip-sample contact during indentation. (c) Schematic illustration of tip-sample contact during scratching, which takes the elastic recovery into account, showing actual and theoetical groove bottom, as well as ploughing (red arrows) and adhesion (blue arrows) frictions. The yellow arc indicates the contact surface.

Fig. 3. The tribological properties of Cu80Zr20 (A) and Cu20Zr80 (B) MGs under different types of indenter: (a)-(c) the tribological performance curves and (a’)-(c’) the average tribological properties.

Fig. 4. The Von-Mises shear strain distribution of different MGs at the maximum scratch length under different indenters: (a, b) Cu80Zr20 (A) MG and (c, d) Cu20Zr80 (B) MG.

Fig. 5. The atomic displacement distribution of different MGs at the maximum scratch length under different indenters: (a, b) Cu80Zr20 (A) MG and (c, d) Cu20Zr80 (B) MG.

Fig. 6. Surface pile-up morphology of different MGs at the maximum scratch length under different indenters: (a, b) Cu80Zr20 (A) MG and (c, d) Cu20Zr80 (B) MG.

Fig. 7. Wear loss of Cu80Zr20 (A) and Cu20Zr80 (B) MGs at the maximum scratch length under different indenters: (a) maximum pile-up height and (b) percentage of wear chips.

Fig. 8. The shear atom distribution of A/B-type nano-laminate with h = 2 nm at different scratch length ds: (a) ds = 0 nm, (b) ds = 2 nm, (c) ds = 4 nm, (d) ds = 6 nm and (e) ds = 8 nm.

Fig. 9. The atomic displacement distribution of A/B-type nano-laminate with h = 2 nm at different scratch length ds: (a) ds = 0 nm, (b) ds = 2 nm, (c) ds = 4 nm, (d) ds = 6 nm and (e) ds = 8 nm.

Fig. 10. Surface atomic pile-up morphology of A/B-type nano-lanminte with h = 2 nm at different scratch length ds: (a) ds = 0 nm, (b) ds = 2 nm, (c) ds = 4 nm, (d) ds = 6 nm and (e) ds = 8 nm.

Fig. 11. Surface morphology at the maximum scratch length: (a) Cu80Zr20 (A) MG, (b) A/B-type nano-laminate with h = 2 nm and (c) Cu20Zr80 (B) MG.

Fig. 12. The tribological behavior curves of different nano-laminates: (a)-(c) A/B-type and (d)-(f) B/A-type.

Fig. 13. The average tribological properties of different nano-laminates: (a) the average normal force, (b) the average friction force, and (c) the average friction coefficient.

Fig. 14. The tribological behavior of A/B-type nano-laminates with h = 2 nm at scratch depths of 1.0, 1.8, 2.5, 3.0 nm: (a)-(c) the tribological performance curves and (a’)-(c’) the average tribological properties.

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