Automated calculation and convergence of defect transport tensors

Abstract Defect diffusion is a key process in materials science and catalysis, but as migration mechanisms are often too complex to enumerate a priori, calculation of transport tensors typically have no measure of convergence and require significant end-user intervention. These two bottlenecks preve...

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Bibliographic Details
Main Authors: Thomas D. Swinburne, Danny Perez
Format: Article
Language:English
Published: Nature Publishing Group 2020-12-01
Series:npj Computational Materials
Online Access:https://doi.org/10.1038/s41524-020-00463-8