Folded graphene reinforced nanocomposites with superior strength and toughness: A molecular dynamics study

doi:10.1016/j.jmst.2021.12.042

Abstract

Abstract:

Toughness and strength are important material parameters in practical structural applications. However, it remains a great challenge to achieve high toughness and high strength simultaneously for most materials. Here, we report a folded graphene (FG) reinforced copper (Cu) nanocomposite that overcomes the long-standing conflicts between toughness and strength. Intensive molecular dynamics simulations show that the 10% pre-strain-induced four-wave-patterned FG (1.09 wt%) reinforced Cu nanocomposite exhibits simultaneous enhancement in toughness (∼13.59 J/m²), ductility (∼32.38%), and strength (∼9.52 GPa), corresponding to 38.53%, 58.88%, and 2.26% increase, respectively when compared with its counterpart reinforced by pristine graphene (PG). More importantly, the mechanical properties of FG/Cu nanocomposites can be effectively tuned by changing the pre-compressive strain, wave number, and peak number of FG. The toughening and strengthening mechanisms are applicable to other metal materials reinforced by other 2D nanomaterials, opening up a new avenue for developing tough and strong metal nanocomposites.

Key words: Toughness, Tensile ductility, Folded graphene, Cu nanocomposite, Molecular dynamics simulation

Shaoyu Zhao, Yingyan Zhang, Jie Yang, Sritawat Kitipornchai. Folded graphene reinforced nanocomposites with superior strength and toughness: A molecular dynamics study[J]. J. Mater. Sci. Technol., 2022, 120: 196-204.

Figures/Tables 14

Fig. 1. MD Models of pristine graphene (PG) and folded graphene (FG), as well as their Cu matrix nanocomposites.

Fig. 2. (a) Stress-strain curves of PG/Cu nanocomposites with different graphene contents (wt%) (b) Validations of Young's modulus of current MD models (PG/Cu) with theoretical predication by Halpin-Tsai model, experimental data reported by Chu and Jia [30], and MD simulation result by Zhang et al. [27] (c) Validations of ultimate tensile strength of current MD models (PG/Cu) with other MD simulations carried out by Zhang et al. [27].

Table 1. Comparison of mechanical properties for pure Cu, PG/Cu and FG/Cu nanocomposites.

Nanocomposite	Γ (J/m²)	λ_f (%)	σ_u (GPa)	E (GPa)
Pure Cu	∼2.88	∼10.87	∼6.04	∼67.35
PG/Cu	∼9.81	∼20.38	∼9.31	∼98.06
FG/Cu	∼13.08	∼31.33	∼8.85	∼68.06

Fig. 3. Tensile stress-strain curves of pure Cu, PG/Cu nanocomposite, and FG/Cu nanocomposite.

Fig. 4. Effects of PG and FG on the toughening and strengthening of Cu nanocomposites. Phase transformations of (a) PG/Cu and (b) FG/Cu nanocomposites under the tensile loading. (c) Stress distributions of PG and FG embedded in composites at different tensile strains (λ).

Fig. 5. Effects of graphene contents (wt%). (a) Tensile stress-strain curves of PG/Cu and FG/Cu nanocomposites. (b) Toughness and strength of PG/Cu and FG/Cu nanocomposites.

Table 2. Comparison of mechanical properties of PG/Cu and FG/Cu nanocomposites with different graphene contents.

Graphene content (wt%)	Nanocomposite	Γ (J/m²)	λ_f (%)	σ_u (GPa)	E (GPa)
1.09	PG/Cu	∼9.81	∼20.38	∼9.31	∼98.06
1.09	FG/Cu	∼13.08	∼31.33	∼8.85	∼68.06
2.26	PG/Cu	∼17.08	∼24.53	∼12.98	∼133.56
2.26	FG/Cu	∼21.38	∼36.73	∼13.62	∼68.81
3.52	PG/Cu	∼25.46	∼25.73	∼18.87	∼166.60
3.52	FG/Cu	∼29.54	∼38.28	∼20.26	∼68.88

Fig. 6. Effect of the temperature. (a) Tensile stress-strain curves of PG/Cu and FG/Cu nanocomposites. (b) Toughness and strength of PG/Cu and FG/Cu nanocomposites.

Table 3. Comparison of mechanical properties of PG/Cu and FG/Cu nanocomposites at different temperatures.

Temperature (K)	Nanocomposite	Γ (J/m²)	λ_f (%)	σ_u (GPa)	E (GPa)
300	PG/Cu	∼9.81	∼20.38	∼9.31	∼98.06
300	FG/Cu	∼13.08	∼31.33	∼8.85	∼68.06
400	PG/Cu	∼8.49	∼18.38	∼8.81	∼94.80
400	FG/Cu	∼11.29	∼29.03	∼8.66	∼64.83
600	PG/Cu	∼7.36	∼16.98	∼7.79	∼89.87
600	FG/Cu	∼9.49	∼27.78	∼7.27	∼61.79

Fig. 7. Toughening effects of FG at different pre-strains (ε). (a) Tensile stress-strain curves of FG reinforced Cu nanocomposites. (b) Toughness and strength of FG/Cu nanocomposites. (c) Phase transformations of FG/Cu nanocomposites and stress distributions of FG sheets embedded in composites at different tensile strains.

Table 4. Comparison of mechanical properties of FG reinforced Cu nanocomposites with different pre-strains of FG sheets.

ε (%)	Γ (J/m²)	λ_f (%)	σ_u (GPa)	E (GPa)
0	∼9.81	∼20.38	∼9.31	∼98.06
5	∼11.68	∼26.23	∼8.08	∼81.88
10	∼13.08	∼31.33	∼8.85	∼68.06
15	∼15.16	∼38.58	∼8.88	∼62.78

Fig. 8. Toughening effects of FG with different patterns. Tensile stress-strain curves of FG reinforced Cu nanocomposites with the consideration of (a) wave-patterned FG and (c) peak-patterned FG. Toughness and strength of FG/Cu nanocomposites with different (b) wave numbers in FG and (d) peak numbers in FG. Phase transformations of FG/Cu nanocomposites under tensile loading with the consideration of (e) wave-patterned FG and (f) peak-patterned FG.

Table 5. Comparison of mechanical properties of FG reinforced Cu nanocomposites with different wave numbers of FG sheets.

Wave numbers	Γ (J/m²)	λ_f (%)	σ_u (GPa)	E (GPa)
0	∼9.81	∼20.38	∼9.31	∼98.06
1	∼11.23	∼30.33	∼7.95	∼68.90
2	∼13.08	∼31.33	∼8.85	∼68.06
4	∼13.59	∼32.38	∼9.52	∼63.72

Table 6. Comparison of mechanical properties of FG reinforced Cu nanocomposites with different peak numbers of FG sheets.

Peak numbers	Γ (J/m²)	λ_f (%)	σ_u (GPa)	E (GPa)
0	∼9.81	∼20.38	∼9.31	∼98.06
1	∼11.23	∼30.33	∼7.95	∼68.90
3	∼12.58	∼31.43	∼8.40	∼67.24
5	∼13.21	∼31.98	∼9.62	∼67.16

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