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