DFT dilute solute diffusion in Al, Cu, Ni, Pd, Pt, Mg, Fe, W, Mo, Au, Ca, Ir, Pb, Ag, Zr|金属扩散数据集|密度泛函理论数据集

A total of more than 400 dilute solute diffusion systems in FCC, BCC, and HCP host lattices (Al, Cu, Ni, Pd, Pt, Mg, Fe, W, Mo, Au, Ca, Ir, Pb, Ag and Zr) have been determined using density functional theory (DFT) calculations and multi-frequency diffusion models. This dataset include the jump barriers and attempt frequencies for each solute as well as final Arrhenius diffusion constant, D0, and diffusion activation barrier, Q.

本数据集包含超过400个稀释溶质扩散系统，涉及FCC、BCC和HCP晶格（包括Al、Cu、Ni、Pd、Pt、Mg、Fe、W、Mo、Au、Ca、Ir、Pb、Ag和Zr等元素），这些系统均通过密度泛函理论（DFT）计算和多频扩散模型确定。数据集涵盖了各溶质的跃迁势垒和尝试频率，以及最终的阿伦尼乌斯扩散常数D0和扩散活化能Q。