High-throughput ab-initio dilute solute diffusion database
نویسندگان
چکیده
منابع مشابه
High-throughput ab-initio dilute solute diffusion database
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 s...
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ژورنال
عنوان ژورنال: Scientific Data
سال: 2016
ISSN: 2052-4463
DOI: 10.1038/sdata.2016.54