DFT dilute solute diffusion in Al, Cu, Ni, Pd, Pt, Mg, Fe, W, Mo, Au, Ca, Ir, and Pb

A total of more than 350 dilute solute diffusion systems in FCC, BCC, and HCP host lattices (Al, Cu, Ni, Pd, Pt, Mg, Fe, W, Mo, Au, Ca, Ir, and Pb) 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.

本数据集包含通过密度泛函理论（density functional theory, DFT）计算与多频扩散模型，针对面心立方（face-centered cubic, FCC）、体心立方（body-centered cubic, BCC）及密排六方（hexagonal close-packed, HCP）宿主晶格（基体涵盖Al、Cu、Ni、Pd、Pt、Mg、Fe、W、Mo、Au、Ca、Ir及Pb）所测定的350余个稀溶质扩散体系的相关参数，具体包括每种溶质的扩散跃迁势垒与尝试频率，以及最终得到的阿伦尼乌斯扩散常数D₀与扩散活化势垒Q。