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.
Highlights
Background & SummarySolute diffusion is the way in which impurities are transported in alloys, and many important material properties depend critically upon this transport, such as phase transition kinetics[1,2,3]
In the case of vacancy mediated diffusion in dilute solid solution alloys, the impurity diffusion coefficient can be accurately predicted from the rates of atomic vacancy exchanges around the impurity, and robust formulae have been developed for major crystal structures[4]
The limited data is due to many experimental challenges, including a lack of corresponding radioactive tracer, detection limitations for slow diffusers, and metastability of the host crystal structure, as well as the time and cost of exploring the tens of thousands of possible systems
Summary
Solute diffusion is the way in which impurities are transported in alloys, and many important material properties depend critically upon this transport, such as phase transition kinetics[1,2,3]. Expanding upon previous theoretical studies of dilute solute diffusion in alloys[7,8,9,10,11,12,13,14], we present in this work the largest consistently calculated ab-initio solute diffusion database to-date. This database consists of more than 230 dilute solute diffusion systems in Mg, Al, Cu, Ni, Pd, and Pt hosts. These diffusion calculations were automated using our high-throughput workflow software, the MAterials Simulation Toolkit (MAST),[15,16] developed at the University of Wisconsin-Madison. We demonstrate the validity of our data with an analysis of associated DFT errors and comparisons to experimental diffusion measurements
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