MD trajectories for C diffusion in WC/W interfaces

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 . 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.

本数据集收录了经典分子动力学（Molecular Dynamics，MD）模拟过程中的碳原子运动轨迹，用于探究钛合金车削后硬质合金内WC/W界面处的碳扩散行为。模拟轨迹采集自6种不同WC/W界面、9种不同模拟温度，以及与体心立方（body-centered cubic，bcc）W层接触的最外层WC层中5种不同碳脱除比例，且每种参数组合均开展4次重复模拟。文件命名规则如下例所示：例如1_1073_0.3_wc0001_w110.png，对应WC表面0001与体心立方W表面110的界面体系，模拟温度为1073 K，最外层WC层碳脱除比例为30%，为4次重复模拟中的第1次模拟的轨迹图像。所有图像均包含两种投影视图，分别为xy平面投影与xz平面投影。数据分析结果表明，碳扩散程度随碳脱除比例与模拟温度的升高均呈现上升趋势。