Unveiling the role of Ni micro alloying in friction and wear behavior of Fe/Cu bimetallic interfaces: A synergistic molecular dynamics and experimental approach

Q Li and JH Sun and JW Sun and MJ Wang and B Chen and HG Shou and GW Zhang and HX Zheng, SURFACES AND INTERFACES, 76, 107938 (2025).

DOI: 10.1016/j.surfin.2025.107938

This study investigates the tribological mechanisms between the Fe/Cu bimetallic interface and Ni micro alloying under different friction conditions by combining molecular dynamics (MD) simulations with experimental validation. The effects of friction velocity, depth, interface orientation, and Ni content on the friction forces, wear resistance, and dislocation evolution are systematically investigated in this study. The MD simulation shows that the increasing in friction velocity and depth will increase the friction coefficient, resulting in a decrease in wear resistance. This is due to the accumulation of Shockley dislocation loops and the intensification of prismatic dislocation interactions. It is worth noting that nickel doping has a significant impact on interface behaviour. When the nickel content is 1 %, the friction coefficient reaches its minimum value, thereby improving wear resistance by optimal dislocation dynamics and inhibiting atomic stacking. The experimental results confirm the above results, indicating that the addition of nickel can improve the dendritic structure in the copper matrix, stabilise the friction coefficient, and reduce the wear depth. Besides, the Fe(111)/Cu(111) interface exhibits superior friction performance compared to other orientations, which attributed to the decrease of the dislocation resistance. This work provides an atomic- level insights into the interplay between Ni micro alloying, interface structure, and friction performance, which providing a robust framework for designing high-performance Fe/Cu bimetallic systems in aerospace and mechanical applications. The combination of simulation and experimentation demonstrates the double role of nickel as a friction modifier and a wear-resistant agent, providing a bridge between atomic- scale mechanisms and industrial material design.

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