Mechanical cutting is one of the promising machining processes that enable ACSM via material removal at the atomic scale [
18]. To develop ACS cutting technology for the achievement of ACSM, a systematic fundamental understanding of the underlying mechanism of material removal in cutting at the atomic scale is needed. Generally, material deformation and removal in ACS cutting only involve several atomic layers and even a single atomic layer. Currently, directly observing the material removal behavior at the atomic scale is difficult. Molecular dynamics (MD) modelling is a powerful and alternative method for gaining a fundamental understanding of cutting mechanism at micro/nanoscale and even atomic scale [
19–
21]. Many MD-based analyses are carried out to study the nanocutting mechanism and to accelerate the application of nanocutting-based enabling technology to the academia and industry [
22,
23]. Recently, MD modelling was used to study the material deformation and removal mechanism at the atomic scale. Chen et al. [
24] used MD simulation to analyze the fundamental material removal mechanism in mechanochemical machining to achieve nanomanufacturing with a single atomic layer removal precision. Zhu and Fang [
25] also investigated the surface generation and subsurface deformation mechanism in the tip-based mechanical machining process to achieve a single atomic layer removal process. Their outcomes contribute to the establishment and enrichment of the theoretical framework for ACS cutting. Based on MD analysis, we found that as cutting depth decreases to the close-to-atomic scale and even atomic scale, the minimum chip thickness decreases to a single atomic layer when the undeformed chip thickness is approximately 0.2 nm [
14]. Moreover, the underlying ACS cutting mechanic has been systematically investigated from the aspect of chip formation, surface generation, subsurface deformation, and cutting forces. The findings have provided many insights into the mechanism of material deformation and removal at the atomic scale. Significantly different characteristics have been discovered, and current cutting theory is distinguished.