The remainder of the paper is arranged as follows. The next

section briefly explains the construction of MD simulation models and introduces the indentation process parameters for the simulation cases. Thereafter, the simulation results under dry indentation and wet indentation are compiled. They include the comparisons of load–displacement curves, calculated hardness and Young’s modulus values, the distributions of friction and normal forces along the indenter/work interface, and stress distribution within the work material. Finally, conclusions are drawn in the final section. Methods Three-dimensional (3D) MD simulation models are constructed to study the indentation processes on single-crystal copper by a half-cylinder diamond indenter. Lorlatinib datasheet For wet indentation, water molecules are added to fill the gap between the indenter and the work material in the system. For dry indentation, no water molecules are added. We employ LAMMPS, an open-source software developed by Sandia

National Laboratory [21], to carry out the simulation computation. Figure 1 shows the schematic of MD simulation models for Vismodegib research buy dry and wet indentations. The dimension of the copper work material is 247 × 216 × 70 Å3 (X, Y, and Z directions, respectively) for all simulation cases, and it consists of 306,000 copper atoms. The copper indentation surface is a (1 1 1) plane. The indenter has a radius of 50 Å, consisting of 46,000 carbon atoms. At the initial stage, the offset distance between the indenter and the work material is 5 Å. For wet indentation cases, the entire indenter is submerged in water, so both the

indenter and the work material are in contact with water. In this case, 90,324 water atoms are contained in the system, including 60,216 hydrogen atoms and 30,108 oxygen atoms. Meanwhile, two special layers are defined in the copper work material, namely a thermal layer and a fixed layer. The fixed layer is located at the bottom of the work material, and it acts as a base to avoid Oxymatrine any movement of the work material. The thermal layer is located right above the fixed layer, and it acts as a heat sink to maintain the temperature of the simulation system. In addition, since the simulation size is Torin 1 molecular weight extremely small, a periodic boundary condition is applied along the Z direction so that the simulation box is replicated throughout the space to form an infinite lattice. This can effectively mitigate a spurious size effect when investigating the behavior of an isolated system. Figure 1 Schematic of MD simulation models for (a) dry nano-indentation and (b) wet nano-indentation. In this study, we compare wet nano-indentation with dry nano-indentation by focusing on the tool/material interaction and process performances. Meanwhile, we consider the potential effect of indentation speed by including three levels of indentation speed. As a result, six simulation cases are created. Table 1 presents the detailed parameters of the six cases.