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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Detalles Bibliográficos
Autores principales: Wu, Henry, Mayeshiba, Tam, Morgan, Dane
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2016
Materias:
Data Descriptor
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4950524/
https://www.ncbi.nlm.nih.gov/pubmed/27434308
http://dx.doi.org/10.1038/sdata.2016.54

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4950524/
https://www.ncbi.nlm.nih.gov/pubmed/27434308
http://dx.doi.org/10.1038/sdata.2016.54

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