High-Throughput ab-initio Dilute Solute Diffusion Database

TL;DR

This paper presents an automated high-throughput DFT approach to generate a comprehensive database of dilute solute diffusion in various metals, achieving high accuracy and consistency with experimental data.

Contribution

It introduces a novel automated method for creating large-scale ab-initio diffusion databases, including correction techniques for alloy systems.

Findings

Over 230 diffusion systems analyzed

Good agreement with experimental diffusion data

Largest collection of ab-initio solute diffusion data

Abstract

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.