Si(100) thermal oxidation

This dataset contains supplementary materials for the article entitled "Simulating silicon thermal oxidation with the hybrid MD+tfMC approach" authored by P. Szatan, M. Sywanycz, and S. Winczewski.
The first directory (01_movies) contains animation files illustrating the performed hybrid MD+tfMC simulation of Si(100) thermal oxidation. The included movies are animated counterparts of Figure 2 presented in the associated article. Multiple views are provided, including a front view (S1_front.mp4), a top view (S2_top.mp4), and a perspective view (S3_perspective.mp4). The representation of atoms is consistent with that used in Figure 2. Oxygen atoms are represented by yellow spheres, whereas silicon atoms are shown as red (immobile) and blue (mobile) spheres. Each successive animation frame corresponds to the system configuration after a subsequent cycle, showing the system state after tfMC run. A counter displayed at the bottom of the animation indicates the simulation progress by reporting the number of completed MD+tfMC cycles.
The second directory (02_configurations) contains atomic configuration files of the simulated system. The provided configurations correspond exactly to the system states shown in the animations, i.e., configurations obtained after successive cycles. The filenames follow the format after_mc_X.data, where X denotes the cycle number. All files are provided in the LAMMPS data file format.