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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 c...
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| Publicado no: | Sci Data |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Nature Publishing Group
2016
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4950524/ https://ncbi.nlm.nih.gov/pubmed/27434308 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/sdata.2016.54 |
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