The workpiece consists of three kinds of atoms: boundary atoms, thermostat atoms, and Newtonian atoms. The several layers of atoms on the bottom and exit end of the workpiece keep the position fixed in order to prevent the germanium from translating, which results from the cutting force. It is a widely acceptable boundary condition for MD simulation model of nanometric cutting and scratching [12, 13]. The several layers of atoms neighboring the boundary atoms are kept at a constant temperature of 293 K to imitate the heat dissipation in real cutting condition, avoiding the bad effects of high temperature on the

Pictilisib cutting process. The rest atoms belong to the Newtonian region, which is the machined area. Their motion obeys the classical Newton’s LY2874455 mw second law, and they are the object for investigating

the mechanism of nanometric cutting. Figure 1 Model of molecular dynamics simulation. Since the depth of cut is usually smaller than the tool-edge radius in real nanometric cutting, the effective rake angle is always negative regardless of whether nominal rake angle is negative or not [10]. Positive rake is, by definition, the angle between the leading edge of a cutting tool and a perpendicular to the surface being cut when the tool is behind the cutting edge. Otherwise, the rake angle is negative, as shown in Figure 2. Figure 2 Different rake angles. (a) Positive rake angle (γ) and (b) effective negative rake angle (γ e) in nanometric cutting. In this paper, the tool is modeled as the shape of a real cutter, which was firstly conducted by Zhang et al. [14], as shown in the Figure 1. The tool-edge radius is 10 nm, and the undeformed chip

thickness is set as 1 to 3 nm in order to get large negative rake angle, which agrees with the condition of the real nanocutting. For covalent systems, the Tersoff potential [15, 16] was used to depict the interaction among the germanium atoms of the substrate, similar with the GSK461364 manufacturer silicon [7, 12–14]. Usually, the interaction between rigid diamond tool and silicon atoms is described by the Morse potential as follows: Neratinib clinical trial (1) The E(r) is the pair potential energy, r0 and r are the equilibrium and instantaneous distances between two atoms, respectively, De and α are the constants determined on the basis of the physical properties of the materials, q is a constant equal to 2. Since the crystal structure and nature of monocrystalline germanium are similar with that of monocrystalline silicon, the Morse potential is selected to depict the interaction of tool atoms and germanium atoms. However, no literatures have offered the parameters of Morse potential between germanium atoms and carbon atoms. In this study, computer simulation is used to obtain the relevant parameters, as shown in Figure 3a. The cluster of carbon atoms is treated as the atoms of diamond tool, and the several layers of monocrystalline germanium are deemed to be the substrate.