First-principles Study on Interface of Reduced Graphene Oxide Reinforced Aluminum Matrix Composites

doi:10.15541/jim20210438

Abstract

Abstract:

An “aluminum/graphene oxide/aluminum (Al/GO/Al)” interface model with different carbon/oxygen ratio or with different defects was established. Effects of oxygen-containing functional groups and different defects on the interface of reduced graphene oxide/aluminum composites was studied using first principle method based on density functional theory (DFT). The results show that the epoxy group is better than carbon atom to produce obvious charge interaction with aluminum atom in the interface model of Al/GO/Al. The net charge of oxygen atom is -0.98 e while aluminum atom is 0.46 e, which is conducive to the interfacial bonding between reduced graphene oxide (RGO) and aluminum matrix in composites. When the defects exists, the net charge of carbon atoms at the defects in the Al/GO/Al interface model is in the range of -0.05 e to -0.38 e. Interaction between epoxy group and carbon atoms is weak, while interaction between epoxy group and aluminum atoms is significantly intensified. The existence of epoxy group can inhibit reaction between carbon atom and aluminum atom in the vacancy defects, and protect integrity of carbon structure in RGO with vacancy defects. Therefore, this research may provide theoretical guidance for development of high-performance Al/GO/Al matrix composites.

Key words: first principle, reduced graphene oxide/aluminum composite, graphene oxide/aluminum interface model, interface property

CLC Number:

TB331

SUN Ming, SHAO Puzhen, SUN Kai, HUANG Jianhua, ZHANG Qiang, XIU Ziyang, XIAO Haiying, WU Gaohui. First-principles Study on Interface of Reduced Graphene Oxide Reinforced Aluminum Matrix Composites[J]. Journal of Inorganic Materials, 2022, 37(6): 651-659.

Figures/Tables 14

Fig. 1 GO(Gr) atomic model and Al/GO(Gr)/Al interface model (a) Gr atom model; (b-e) GO atomic models with C/O ratios of 24 : 1, 12 : 1, 8 : 1, and 6 : 1, respectively; (f) Al/Gr/Al interface model; (g-j) Al/GO/Al interface models with C/O ratios of 24 : 1, 12 : 1, 8:1, and 6 : 1, respectively

Fig. 2 GO atom model and Al/GO/Al interface model both with defects (a) GO with single-vacancy defect; (b) GO with double-vacancy defect; (c) GO with Stone-Wales defect; (d) Al/GO/Al interface model with single-vacancy defect; (e) Al/GO/Al interface model with double- vacancy defect; (f) Al/GO/Al interface model with Stone-Wales defect

Fig. 3 Surface energy of Al surface model corresponding to different atomic layers

Table 1 Calculation results of energy at the interface of Al/GO(Gr)/Al interface model

Interface model	E_Al/GO(Gr)/Al/eV	W_ad/(J·m^-2)	E_int/(J·m^-2)
Al/Gr/Al	-7790.9254	2.1894	-2.1918
Al/GO(1)/Al	-8230.1766	2.8727	-3.2239
Al/GO(2)/Al	-8668.9362	3.5572	-4.1941
Al/GO(3)/Al	-9108.2092	4.2686	-5.2290

Fig. 4 Energy calculation of Al/GO(Gr)/Al interface model according to the epoxy number

Fig. 5 PDOS curves of C (a), Al (b) and O (c) atoms in different Al/GO(Gr)/Al interface models

Table 2 Mulliken populations of Al/Gr/Al interface model

Atom	Location	s	p	Charge/e
Al	Interface	1.28	1.70	0.02
C	Interface	1.05	2.98	-0.03

Table 3 Mulliken populations of Al/GO/Al interface model

Atom	Location	s	p	Charge/e
Al	Location 1	1.04	1.50	0.46
Al	Location 2	1.28	1.70	0.02
O	Interface	1.88	5.10	-0.98
C	Interface	1.05	2.97	-0.03

Fig. 6 Electron density difference of Al/Gr/Al (a) and Al/GO/Al (b)

Fig. 7 Energy calculation of Al/GO/Al interface model with defects SW: Stone-Wales; SV: Single-vacancy; DV: Double-vacancy

Fig. 8 PDOS for different atoms in Al/GO/Al interface models with different defects (a) PDOS for Al atom; (b) PDOS for C atom; (c) PDOS for O atom

Fig. 9 Electron density difference of Al/GO/Al with different defects (a, b) Single-vacancy defect in YZ direction; (c, d) Single-vacancy defect in vertical Z direction; (e, f) Double-vacancy defect in YZ direction; (g, h) Double-vacancy defect in vertical Z direction; (I, j) Stone-Wales defect in YZ direction; (k, l) Stone-sWales defect in vertical Z direction

Table 4 Mulliken populations of Al/GO/Al with defects

Model	Atom	Position	s	p	Charge /e
SV	Al	Al1	1.05	1.47	0.48
		Al2	1.02	1.58	0.41
		Al3	1.22	1.65	0.13
	O	O	1.87	5.12	-0.99
	C	C1	1.24	3.13	-0.38
	C	C2-C3	1.10-1.19	2.97-2.91	-0.07- -0.10
DV	Al	Al1	1.05	1.47	0.48
		Al2	1.22	1.63	0.15
		Al3	1.22	1.71	0.07
	O	O	1.87	5.12	-0.99
	C	C1	1.20	2.94	-0.14
	C	C2-C4	1.06-1.18	2.99-2.91	-0.05- -0.09
SW	Al	Al1	1.05	1.45	0.50
		Al2	1.07	1.60	0.33
		Al3	1.22	1.68	0.10
	O	O	1.87	5.12	-0.99
	C	C1	1.15	3.09	-0.24
	C	C2	1.08	3.04	-0.12

Fig. 10 GO atom model with defects (a-c) and corresponding electron density difference (d-f) at the interface of Al/GO/Al model (a, d) Single-vacancy; (b, e) Double-vacancy; (c, f) Stone-Wales defects

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