MD trajectories for C diffusion in WC/W interfaces

Published: 13-04-2019| Version 1 | DOI: 10.17632/7w667kn7fs.1
Emil Edin


This dataset contains the trajectories of C atoms during classical MD simulation runs investigating C diffusion in WC/W interfaces observed in cemented carbides after turning of Ti-alloys. The trajectories are recorded for MD runs on 6 different WC/W interfaces at 9 different temperatures and 5 different C depletion percentages in the outermost WC layer in contact with the bcc W layer and 4 repeated runs for each combination. The files are named as <run><temperature><C depletion><WC surface><W surface>. E.g. 1_1073_0.3_wc0001_w110.png are the trajectories for the first run (out of 4) at 1073 K with a C depletion of 30% in the outermost WC layer for an interface with WC surface 0001 against bcc W surface 110. All images contain 2 projections, one in the xy plane and xz plane. The data shows increased C diffusion as a function of both C depletion and temperature.