Background: Nanomachining techniques not only provide novel opportunities
to fabricate three-dimensional nanostructures, but also induce great challenges
in understanding their machining mechanisms at the nanometer scale.
While nanomachining exhibits a strong dependence on chemical, physical and
mechanical properties of workpiece materials, the molecular dynamics (MD)
simulation has been demonstrated to be a powerful tool to explore the materialoriented
nanomachining process. In this concise review we focus on the recent
scientific progress in MD simulation of nanomachining of metals with different
Methods: The construction of atomic structures of single crystalline, bicrystal and
nanocrystalline metals is first presented. Then MD models of nanomachining with different modes,
i.e., load-controlled and displacement-controlled, are discussed. Since defect evolution plays an important
role in plastic deformation of metals, finally advanced techniques of lattice defects for identifying
types of dislocation and grain boundary (GB) are reviewed.
Results: According to different microstructures of workpiece materials, MD simulations of
nanomachining of metals are categorized into three parts, i.e., single crystalline, bicrystal and nanocrystalline.
For single crystalline metals that plastic deformation is dominated by dislocation mechanisms,
aspects of workpiece properties dependence, tool geometry dependence, tool/chip interface,
thermal effect, machining direction, tool wear and mechanical properties of machined surface are
reviewed. For bicrystals that containing GBs, dislocation-GB interactions and their correlation with
machining results are emphasized. For more complex nanocrystalline metals with crystallites of
varying size and orientation, the GB accommodation and deformation twinning found in
nanomachining of metals are discussed, in addition to dislocation mechanisms and dislocation-GB
interactions. Furthermore, grain size dependence of nanomachining is also addressed. Finally, current
limitations and future prospections on MD simulations of nanomachining are also addressed in terms
of empirical potential, length and time scale, tool wear and chemistry.
Conclusion: This concise review of MD simulation of nanomachining demonstrates the strong dependence
of nanomachining on the microstructure and properties of workpiece materials, which not
only provides theoretical fundamentals for nanomachining experiments, but also is important for the
rational synthesis or preparation of nanostructured materials with good machinability at the nanometer