Molecular Dynamics Simulation of Advanced Machining Processes

The chapter introduces the fundamental theory of molecular dynamics (MD) simulation and its application in studying and analyzing advanced material removal processes, including ultra-precision diamond turning and chemical-mechanical polishing. It starts by briefing the need for and importance of fundamental study for advanced machining processes. It then systematically introduces the working principles, the evolution of force-fields (potential energy function), and various case studies involving the use of molecular dynamics simulation. The focus of the chapter is on the MD simulation studies on nanoscale-level machining mechanics and machining mechanisms, including cutting forces, cutting temperature, high-pressure phase transformation, material removal, and surface generation mechanisms in ultra-precision diamond turning and chemical-mechanical polishing processes. The chapter concludes with assessment of MD simulation study and potential future directions for further work.