Full Length ArticleUnderstanding heterogeneous metal-mediated interfacial enhancement mechanisms in graphene-embedded copper matrix composites
Graphical abstract
Introduction
Functional composite materials that constituent two and more naturally occurring and/or artificially designed components have been evidenced to deliver various remarkably physical, chemical, and mechanical properties [1], [2], [3], [4], [5], [6], [7], [8], [9]. For example, the deliberate implantation of the emerging graphene into the widely utilized metallic copper matrix can bring about some superior characteristics, such as the significantly improved mechanical strengths, which definitively endows these graphene-embedded Cu matrix composites (GE-CMCs) with great potential to be widely applied in many engineering fields, including aeronautics, transportation and marine sectors [10], [11], [12], [13], [14], [15]. In principle, these reinforcement effects in GE-CMCs by using the emerging two-dimensional (2D) graphene are closely related to its exceptional properties, including an ultrahigh aspect ratio, a high elastic modulus, a superior mechanical strength, a high electrical and thermal conductivity [16], [17], [18], [19]. However, the poor binding compatibility between graphene and Cu matrix in GE-CMCs is still a major challenge to meet the practical requirements on mechanical properties [20], [21], [22]. Therefore, it is of much significance to further promote the reinforcement effects over carbon–metal interfaces, which can be achieved by several effective interfacial manipulation strategies, such as structural modifications on graphene or the Cu matrix [23], [24], [25], [26], [27], [28], [29], [30], [31].
To address this issue, one commonly used and effective strategy is to alloy heteroatoms with Cu matrix, especially within these crucial regions near graphene-Cu interfaces in GE-CMCs, and these new atom configuration may induce new electronic or chemically bonding interfacial states, which are much favorable to consolidating graphene-Cu interfaces and thus results in attractive mechanically tensile properties of GE-CMCs [12], [31], [32], [33], [34], [35], [36], [37], [38], [39]. For example, it has been verified that the interfacial bonding capacity could be considerably boosted in the presence of some new-formed chemically carbide species (e.g. Ti8C5, Cr7C3 and Al4C3), and the strong pdπ hybridization effects graphene-nickel interfaces initiated by the single pz electron in graphene and the d electron in nickel matrix [12], [27], [32], [33], [34], [35], [36], [37], [38], [39]. These introduced alloy elements act as “interfacial rivets” to bridge the graphene and metallic matrix to accommodate the desired mechanical property requirements. Similarly, the deliberate incorporation of heterogeneous atoms into Cu matrix is expected to be a feasible strategy to re-construct graphene-Cu interfaces in GE-CMCs for mechanical enhancement, More importantly, the further exploration on the optimal alloying element type and the preferable atomic orientation arrangement states over graphene-Cu interfaces are the prerequisite conditions for understanding the in-depth interfacial enhancement mechanisms in GE-CMCs, however, these two aspects have been rarely investigated until now. From this viewpoint, the accurate identification on the desired alloying element type with the specific orientation state for graphene-Cu interfaces are critically needed and the underlying interface-induced enhancement mechanisms for GE-CMCs are urgently revealed.
In this work, four types of alloying elements, including Ni, Ti, Mn, and Al, are proposed to be embedded into Cu matrix to optimize the graphene-Cu interface with the attempt to improve tensile properties of GE-CMCs via first-principles calculations. Meanwhile, a systematical investigation on the atomic orientation arrangement states for each alloying element is given to identify the preferable conditions. These results reveal that alloying Mn element with Cu matrix with an equal atomic arrangement over the graphene-Cu interface (denoted as A1A2A'1A'2-Mn) delivers the most robust interfacial bonding ability, which results in obvious strength (364%) and elongation increasement (415%) in comparison with the pristine graphene-Cu interface in GE-CMCs. Furthermore, the electronic structures of the heterogeneous metal-alloyed GE-CMCs with the preferable atomic arrangement orientation interface (A1A2A'1A'2) are analyzed to confirm the closely interaction between alloying atoms with graphene. Finally, the underlying deformation and enhancement mechanisms of Mn-alloyed GE-CMCs are detailed analyzed via the stress–strain relations and crystal orbital Hamilton population (COHP), which verifies that the increased mechanical properties of Mn-alloyed GE-CMCs are largely associated with the enhanced Mn-C bonds over graphene-Cu interfaces as the external strain increases. It is expected that this work opens an avenue to understand the interfacial enhancement mechanisms, and offers an effective interfacial optimization strategy via manipulating the heterogeneous alloying element types and atomic arrangement orientation states to achieve high-performance tensile performance for GE-CMCs or other graphene-metal composites.
Section snippets
Computational methods
All the geometry optimization and energy analysis processes were performed using Cambridge Sequential Total Energy Package (CASTEP) code with density functional theory (DFT). The generalized gradient approximation (GGA) with the Perdew-Burke-Ernzerholf (PBE) method was used as the exchange–correlation interaction [40], [41]. The DFT-D method was proposed to account the long-range van der Waals interactions between graphene and matrix Cu [42]. A kinetic energy cutoff of 340 eV was used with a
Atomic arrangement orientation
In this part, the graphene-Cu interfaces in GE-CMCs are reinforced by optimizing atomic arrangement orientation types, including A1A'1, A1A2A'1A'2 and A1B1A'1B'1 systems, for different heterogeneous alloyed elements.
A1A'1 Type. By comparison on the optimized geometries of A1A'1 systems (Fig. S1), when different metal atoms are embedded into the graphene-Cu interfaces to form A1A'1-M (M = Ti, Mn, Al and Ni) systems, Ti and Mn atoms tends to approach the middle graphene while Al atoms buck the
Conclusions
The incorporation of heterogeneous alloying atoms (e.g. Ni, Ti and Mn) into Cu matrix is verified as an effective strategy for enhancing graphene-Cu interfaces in GE-CMCs. Furthermore, the optimization of alloying element type and the preferable atomic orientation arrangement states for mechanically tensile property enhancement are systematically investigated by the ab initio calculation, which revels that the Mn-alloyed Cu matrix with a full-concentration atomic arrangement state near the
CRediT authorship contribution statement
Qian Zhang: Conceptualization, Methodology, Software, Investigation, Writing - original draft. Zonglin Yi: Methodology, Investigation. Ying Liu: Formal analysis, Methodology. Peide Han: Resources, Writing - review & editing, Supervision. Jun Mei: Formal analysis, Writing - review & editing.
Declaration of Competing Interest
The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
Acknowledgements
This work was supported by the National Natural Science Foundation of China (No.51871159, U1820204). We acknowledge the grants of high-performance computer time from the computing facility at the Queensland University of Technology.
References (54)
Recent progress in the development and properties of novel metal matrix nanocomposites reinforced with carbon nanotubes and graphene nanosheets
Mater. Sci. Eng. R Rep.
(2013)- et al.
Cobalt oxide-based nanoarchitectures for electrochemical energy applications
Prog. Mater. Sci.
(2019) - et al.
Simultaneously enhancing the strength, ductility and conductivity of copper matrix composites with graphene nanoribbons
Carbon
(2017) - et al.
Metal/ceramic interface structures and segregation behavior in aluminum based composites
Acta Mater.
(2015) - et al.
Improvement of interface and mechanical properties in carbon nanotube reinforced Cu-Cr matrix composites
Mater. Des.
(2013) - et al.
Novel Flower-like graphene foam directly grown on a nickel template by chemical vapor deposition
Carbon
(2017) - et al.
Effect of carbide interlayers on the microstructure and properties of graphene-nanoplatelet reinforced copper matrix composites
Mater. Sci. Eng. A
(2017) - et al.
Interface and mechanical/thermal properties of graphene/copper composite with Mo2C nanoparticles grown on graphene
Compos. Part A Appl. Sci. Manuf.
(2018) - et al.
Uniform dispersion and interface analysis of nickel coated graphene nanoflakes/pure titanium matrix composites
Carbon
(2018) - et al.
Graphene defect engineering for optimizing the interface and mechanical properties of graphene/copper composites
Carbon
(2018)
Interface engineering integrates fractal-tree structured nitrogen-doped graphene/carbon nanotubes for supercapacitors
Electrochim. Acta
Interface design of graphene/copper composites by matrix alloying with titanium
Mater. Des.
Interface and interfacial reactions in multi-walled carbon nanotube-reinforced aluminum matrix composites
Carbon
Interface structure and strengthening behavior of graphene/CuCr composites
Carbon
Electroless Ni-plated graphene for tensile strength enhancement of copper
Mater. Sci. Eng. A
Graphene/Cu composites: electronic and mechanical properties by first-principles calculation
Mater. Chem. Phys.
Interactions of carbon-nitrogen and carbon-nitrogen-vacancy in α-Fe from first-principles calculations
Comp. Mater. Sci.
On the role of slip–twin interactions on the impact behavior of high-manganese austenitic steels
Mater. Sci. Eng. A
Modeling twinning-induced lattice reorientation and slip-in-twin deformation
J. Mech. Phys. Solids
Functional composite materials based on chemically converted graphene
Adv. Mater.
Composite materials: functional soft composites as thermal protecting substrates for wearable electronics
Adv. Funct. Mater.
Investigation of the mechanism of metal–organic frameworks preventing polysulfide shuttling from the perspective of composition and structure
J. Mater. Chem. A
Carbon-phosphorus bonds-enriched 3D graphene by self-sacrificing black phosphorus nanosheets for elevating capacitive lithium storage
ACS Appl. Mater. Interfaces
Mechanical properties of monolayer graphene oxide
ACS Nano
Probing the Young’s modulus and Poisson’s ratio in graphene/metal interfaces and graphite: A comparative Study
Nano Res.
Composite structural modeling and tensile mechanical behavior of graphene reinforced metal matrix composites
Sci. China Mater.
Greatly enhanced anticorrosion of Cu by commensurate graphene coating
Adv. Mater.
Cited by (15)
First-principles study of LiFePO<inf>4</inf> modified by graphene and defective graphene oxide
2024, Journal of Molecular Graphics and ModellingFirst-principles study of the structural and electronic properties of LiFePO<inf>4</inf> by graphene and N-doped graphene modification
2022, Computational and Theoretical ChemistryCitation Excerpt :This deformation phenomenon of graphene is widely found in lattice mismatches interfaces and doping systems [24]. Compared to the interfacial space between graphene and transition metal (about 3 Å for interface distance), [25] the interface binding of LFP/G (average interface distance is 3.10 Å) and LFP/GN (average interface distance is 3.02 Å) shown in Fig. 2, which is typical physical adsorption and the interaction is mainly via van der Waals force. As can be seen from Table 2, compared with bulk LFP, the average bond length of the outermost FeO6 coordination octahedron FeO decreases before and after surface coating of LFP (0 1 0), while the distance of the inner FeO bond increases.
Theoretical insight on mechanically robust graphene-nickel interfaces using chromium-substituted nickel and boron-doped graphene
2022, Applied Surface ScienceCitation Excerpt :As one of promising functional composites, graphene (Gr)-embedded metal matrix exhibits distinct physical, chemical, and mechanical properties [1-3], which is largely due to the confined feature of two-dimensional (2D) graphene and the strong coupling effect over graphene-metal interfaces [4,5].