First-Principles Study of the Interfacial Wetting Behavior of MXene/Cu Composites

Area of Science:

• Materials Science
• Computational Materials Science
• Nanomaterials

Background:

• MXene (a 2D material) enhances copper matrix composites' mechanical properties.
• Oxygen functional groups on MXene hinder interfacial wetting with copper, causing brittle fracture.
• Understanding interfacial interactions is crucial for designing high-performance MXene/Cu composites.

Purpose of the Study:

• Investigate the inhibitory effect of oxygen functional groups on MXene/Cu interfacial wetting.
• Explore the mechanism by which nickel doping improves interfacial wetting in MXene/Cu composites.
• Provide theoretical insights into strengthening MXene/Cu composites.

Main Methods:

• Density Functional Theory (DFT) calculations.
• First-principles simulations to construct and analyze Ti₃C₂/Cu-(111), Ti₃C₂O₂/Cu-(111), and Ti₃C₂/Cu-(111)@Ni interfaces.
• Analysis of charge transfer and interfacial bonding characteristics.

Main Results:

• The Ti₃C₂/Cu-(111)@Ni interface exhibits the largest charge transfer, followed by Ti₃C₂/Cu-(111), with Ti₃C₂O₂/Cu-(111) showing the least.
• Oxygen functional groups at the Ti₃C₂O₂/Cu-(111) interface lead to charge repulsion, hindering bonding.
• Nickel doping in the copper matrix forms stronger Ni-Ti metallic bonds at the Ti₃C₂/Cu-(111)@Ni interface, enhancing wettability.

Conclusions:

• Nickel doping significantly improves the interfacial wetting of MXene/Cu composites by forming robust Ni-Ti bonds.
• This study elucidates the detrimental role of oxygen groups and the beneficial effect of Ni doping on interfacial properties.
• The findings offer a theoretical basis for developing advanced, high-performance MXene/Cu composites.