Triple Effects of the Physicochemical Interaction between Water and Copper and Their Influence on Microcutting

• Published in: ACS applied materials & interfaces Vol. 16; no. 28; pp. 37167 - 37182
• Main Authors: Zhang, Chaoyue, Lee, Yan Jin, Zhang, Y. F., Wang, Hao
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 17.07.2024
• Subjects: Surfaces, Interfaces, and Applications; microcutting; ReaxFF; surface effect; physicochemical effect; molecular dynamics simulation
• ISSN: 1944-8244; 1944-8252; 1944-8252
• DOI: 10.1021/acsami.4c04728

Water has been recognized in promoting material removal, traditionally ascribed to friction reduction and thermal dissipation. However, the physicochemical interactions between water and the workpiece have often been overlooked. This work sheds light on how the physicochemical interactions that occur between water (H2O) and copper (Cu) workpiece influence material deformations during the cutting process. ReaxFF molecular dynamics simulations were employed as the primary method to study the atomistic physical and chemical interactions between the applied medium and the workpiece. Upon contact with the Cu surface, H2O dissociated into OH– ions, H+ ions, and traces of O2– ions. The OH– and O2– ions chemically reacted with Cu to form bonds that weakened the Cu–Cu bonds by elongation, while the H+ ions gained electrons and diffused into the Cu lattice as H– ions. The weakening of surface Cu bonds promoted plastic deformation and reduced the difficulty of material removal. Meanwhile, further addition of H2O molecules saw a plateau in hydrolysis and more dominance of H2O physical adsorption on Cu, which weakens the elongation of Cu–Cu bonds. While the ideal case for atomic-scale material removal was found with an optimal number of 240 H2O molecules, the presented Cu material state with more H2O molecules could account for the observations in microcutting. The constricted nature of physical adsorption and hydrogen ion diffusion in the surface layer prevented the propagation of dislocations through the surface, which subsequently caused pinning points to be closer together during chip formation as observed by smaller chip fold widths on the microscale. Theoretical and experimental analysis identified the importance of accounting for physicochemical interactions between surface media and the workpiece when considering material deformations at micronanoscale.