One of the major tasks in a molecular dynamics (MD) simulation is the selection of adequate potential functions, from which forces are derived. If the potentials do not model the behaviour of the atoms correctly, the results produced from the simulation would be useless. Three popular potentials, namely, Lennard-Jones (LJ), Morse, and embedded-atom method (EAM) potentials, were employed to model copper workpiece and diamond tool in nanometric machining. From the simulation results and further analysis, the EAM potential was found to be the most suitable of the three potentials. This is because it best describes the metallic bonding of the copper atoms; it demonstrated the lowest cutting force variation, and the potential energy is most stable for the EAM.

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The multi-pass nanometric machining of copper with diamond tool was carried out using the Molecular Dynamics (MD) simulation. The copper-copper interactions were modelled by the EAM potential and the copper-diamond interactions were modelled by the Morse potential. The diamond tool was modelled as a deformable body and the Tersoff potential was applied for the carboncarbon interactions. It was observed that the average tangential and the normal components of the cutting forces reduced in the consecutive cutting passes. Also, the lateral force components are affected by atomic vibrations and the cross sectional area during the cutting process.

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Abstract. This paper presents some research results of the application of finite element method and molecular dynamics in the simulation of grinding surface creation. The comparison of these two methods shows that both methods could illustrate the material removal phenomena and provide useful information of grinding mechanics, but they have different feasible application arranges depending on the level of size scales. The investigation demonstrated that rubbing hypothesis of grinding material removal mechanism is valid at all size level even down to nanometre level. Further investigation areas are identified in the paper.

The Moores law which predicts that the number of transistors which can be integrated on the computer chip will double every 24 months and which has been the guiding principle for the advancement of the computer industry, is gradually reaching its limit. This is due to the limitations imposed by the laws of physics. Similarly, in the machining sector, Taniguchi predicted an increasing achievable machining precision as a function of time in the 1980s and this prediction is still on course. The question also is, is there a limit to machining and to material removal processes; and how far can this prediction be sustained? In this paper, the molecular dynamics (MD) simulation was employed to investigate this limit in the nanomachining of a copper workpiece with a diamond tool. The variation of the depth of cut used was from 0.01nm to 0.5nm. The Embedded Atom Method (EAM) potential was used for the copper-copper interactions in the workpiece; the Lennard-Jones (LJ) potential was used for the copper-carbon (workpiece-tool interface) interactions and the tool (carbon-carbon interactions) was modelled as deformable by using the Tersoff potential. It was observed from the simulation results that no material removal occurred between 0.01nm 0.25nm depth. At the depth of cut of 0.3nm, a layer of atoms appears to be removed or ploughed through by the tool. At a depth of cut less than 0.3nm, the other only phenomenon observed was the squeezing of the atom. The 0.3nm depth of cut is around the diameter of the workpiece-copper atom. So, it may be suggested that the limit of machining may be the removal of the atom of the workpiece.