Large-Scale Molecular Dynamics Simulations on Chemical-Reaction-Induced Fracture and Wear Processes at Solid-Liquid Interface

In recent years, the demand for energy saving and carbon neutrality has led to the need to maximise the efficiency of energy use in automobiles, aircraft, industrial robots, etc. To realize the above tasks, high-fracture toughness and superlow wear have become urgent social issues. A lot of nano-scale simulations on fracture and wear processes at solid-liquid interface have been done by molecular dynamics approaches and a lot of meso-scale simulations on the same processes have been done by continuum mechanics approaches. However, understanding fracture and wear processes at each individual scale is not enough for designing and maximizing the material performances because fracture and wear processes are concerted phenomena of the chemical reactions at nano-scale and the mechanics at meso-scale.

Therefore, in the present study, we developed an in-house large-scale molecular dynamics code “Laich” to simulate the concerted phenomena of the chemical reactions at nano-scale and the mechanics at meso-scale at the solid-liquid inteface. For example, we succeeded in clarifying the concerted processes of the chemical-reaction-induced mechanics and mechanics-induced chemical reactions at liquid/diamond-like carbon[1] and liquid/high-entropy alloy[2] interfaces. In the conference, our recent large-scale simulation approaches for revealing the concerted phenomena of the chemical reactions at nano-scale and the mechanics at meso-scale at the solid-liquid inteface will be presented.

[1] J. Zhang, Y. Wang, Q. Chen, Y. Su, S. Bai, Y. Ootani, N. Ozawa, K. Adachi, and M. Kubo, Environment-Dependent Tribochemical Reaction and Wear Mechanisms of Diamond-like Carbon: A Reactive Molecular Dynamics Study, Carbon, 231 (2025) 119713.

[2] Y. Wang, H. Zhao, C. Liu, Y. Ootani, N. Ozawa, and M. Kubo, Mechanisms of Chemical-Reaction-Induced Tensile Deformation of an Fe/Ni/Cr Alloy Revealed by Reactive Atomistic Simulations, RSC Adv., 13 (2023) 6630-6636.