Finally, we summarize the results in ‘Conclusions’ Section. Methods As depicted in Figure 1, the MD model of single asperity friction employed in the present work consists of a
substrate and a spherical probe. The substrate of single crystalline copper has a dimension of 30, 10, and 30 nm in X, Y , and Z[1–10] directions, respectively. Periodic boundary conditions are imposed in the transverse X and Z directions of the substrate. Figure 1 shows that the substrate is composed of two virtual types of atoms, as the green color stands for the fixed atoms and the red one represents the mobile atoms in which motions follow the Newton’s second law of motion. The atomic interactions within the substrate Pexidartinib ic50 are described by an embedded atom method developed for copper . The frictionless spherical probe is modeled by a strong repulsive potential . To study the influence of probe radius on the friction, four probe radiuses of 6, 8, 10, and 12 nm are considered. Figure 1 MD model of single asperity friction of single crystalline copper. The atoms Pembrolizumab price in the substrate are colored according to their virtual types, as red for mobile atoms and green for fixed atoms. The atoms in the as-created substrate first undergo global energy minimization at 0 K, and then the substrate
is relaxed to its equilibrium configuration at 30 K and 0 bar through dynamic NPT relaxation for 50 ps. After relaxation, the substrate is subjected to friction by placing the probe above the free surface of the substrate with a distance of 0.2 nm. The friction process is composed of two stages of first penetration and following scratching, as illustrated
in Figure 1. In the penetration stage, the probe moves along negative Y direction with constant velocity of 20 m/s to penetrate into the substrate until a pre-determined penetration depth is reached. In the following scratching stage, the probe scratches at 12.2 nm along negative X direction with constant velocity of 20 m/s. Both the penetration and scratching velocities of 20 Depsipeptide nmr m/s are a few orders of magnitude higher than the typical velocities utilized in nanoscratching experiments due to the intrinsic requirement of integration timesteps to be of the order of 1 fs. All the MD simulations are completed using the IMD code with a time step of 1 fs . The detailed description about the friction procedure can also be found elsewhere . To identify the defects generated within the substrate, a modified bond angle distribution (BAD) method is utilized . In the present work, the perfect face-centered cubic (FCC) atoms are not shown for better viewing of the defect structures, and the coloring scheme for various defects is as follows: red stands for surface atoms, blue indicates hexagonal close-packed (HCP) atoms, and the remaining atoms are categorized into defects including dislocation cores and vacancies.