For simplicity,

the four deposition YM155 configurations of template-free rotational GLAD, high template-assisted rotational GLAD, high template-assisted static GLAD, and low template-assisted rotational GLAD are referred to as NT-RGLAD, HT-RGLAD, HT-SGLAD, and LT-RGLAD, respectively. Figure 1b presents the atomic configuration of the Cu substrate with high templates, which contains three types of atoms: red stands for the boundary atoms fixed in space, blue indicates the thermostat atoms used for maintaining the temperature of the system to be constant value of 300 K, and yellow represents the mobile atoms which motion follows the Newton’s second law of motion. Figure 1 MD model of the template-assisted rotational GLAD. (a) Illustration of the EVP4593 in vitro deposition procedure; (b) atomic configuration of the substrate with pre-existing high templates. Atoms are colored according to their virtual types: red, blue, and yellow stand for boundary, thermostat, and mobile atoms, respectively. Prior to the deposition, the as-created substrates are first relaxed to their equilibrium configurations at 300 K by rescaling the velocities of the thermostat atoms. Then, the deposition is conducted by inserting single Al atom from the deposition source toward the Cu substrate surface along specific direction until 20,000 Al atoms are deposited. As shown in Figure 1a,

the deposition source of cuboid shape has a dimension of 6a, 6a, and 1a in the X, Y, and Z directions, respectively. The coordinates of the Al atoms are randomly generated within the deposition source. For each case, the deposition rate, the incident energy,

and the incident angle Selleckchem PRI-724 θ are the same as 5 atoms per picosecond, 0.1 eV, and 83°, respectively. To mimic the azimuthal rotation of the substrate during the rotational GLAD experiments, in current simulations the deposition source is rotated with a rotational velocity w of 100 ps−1. After the completion of the deposition processes, the Cu-Al systems are allowed to relax for 100 ps to reach their equilibrium configurations. More detailed description about the MD model can also be found elsewhere [14, 15]. Table 1 lists the parameters employed in the four deposition configurations. The atomic interactions in the Cu-Al system are modeled by an embedded-atom method PtdIns(3,4)P2 [16]. All the MD simulations are performed using the LAMMPS code with an integration time step of 1 fs [17]. To identify the deformation mechanisms of the substrate material, the technique of common neighbor analysis (CNA) is adopted, and the difference between twin boundary (TB) and intrinsic stacking fault (ISF) is further distinguished [18, 19]. A single hexagonal close-packed (HCP) coordinated layer identifies a coherent TB, two adjacent HCP coordinated layers indicate an ISF, and two HCP coordinated layers with a FCC coordinated layer between them represent an extrinsic stacking fault (ESF).