Department of Materials Science and Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706, USA.
Materials Science Program, University of Wisconsin-Madison, Madison, Wisconsin 53706, USA.
Sci Data. 2016 Jul 19;3:160054. doi: 10.1038/sdata.2016.54.
We demonstrate automated generation of diffusion databases from high-throughput density functional theory (DFT) calculations. A total of more than 230 dilute solute diffusion systems in Mg, Al, Cu, Ni, Pd, and Pt host lattices have been determined using multi-frequency diffusion models. We apply a correction method for solute diffusion in alloys using experimental and simulated values of host self-diffusivity. We find good agreement with experimental solute diffusion data, obtaining a weighted activation barrier RMS error of 0.176 eV when excluding magnetic solutes in non-magnetic alloys. The compiled database is the largest collection of consistently calculated ab-initio solute diffusion data in the world.
我们展示了从高通量密度泛函理论（DFT）计算中自动生成扩散数据库的方法。使用多频扩散模型，我们确定了超过 230 种在 Mg、Al、Cu、Ni、Pd 和 Pt 主晶格中的稀溶质扩散系统。我们应用了一种在合金中修正溶质扩散的方法，使用了主自扩散率的实验和模拟值。我们与实验溶质扩散数据吻合良好，在排除非磁性合金中的磁性溶质时，获得了加权激活势垒 RMS 误差为 0.176 eV。这个编译的数据库是世界上最大的一致计算的从头算溶质扩散数据集合。
