Dataset - A Python-Based Approach to Sputter Deposition Simulations in Combinatorial Materials Science

This dataset accompanies the publication "A Python-Based Approach to Sputter Deposition Simulations in Combinatorial Materials Science," which presents and validates pySIMTRA, a Python wrapper for the Monte Carlo-based SIMTRA simulation tool. The dataset includes all measured and simulated data shown in the publication, as well as additional animations visualizing the compositions in the multinary composition space.

The dataset contains the compositions for each of the seven materials libraries (in at.%) in the quaternary Ni-Pd-Pt-Ru system. Additionally, it provides the simulated number of particles as outputted by SIMTRA, which serve as the basis for composition estimation. Both the compositional data and the particle counts are supplied in .csv format. To supplement the results, 3D animations of the quaternary compositional spaces are included, showing the comparison between simulated compositions (red dots) and measured compositions (blue dots). These animations offer a more intuitive visualization of the data compared to the static Figures in the publication and are supplied as .gif files.

Due to the in-depth analysis of cathode tilt discussed in the paper, the dataset also includes simulation results for the ternary Pd-Pt-Ru library, highlighting the effect of varying the cathode tilt angle. Simulations were conducted for tilt angles of 10°, 9.5°, 9°, and 8.5°.