Direct insight into the structure-property relation of interfaces from constrained crystal structure prediction
The prediction of atomic structure at interfaces is a challenging problem in material science. Here, the authors demonstrate a new algorithm for global structure prediction of interface reconstructions by successfully identifying atomic arrangements in symmetric and asymmetric tilt boundaries in pol...
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| Autores principales: | , , |
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| Formato: | article |
| Lenguaje: | EN |
| Publicado: |
Nature Portfolio
2021
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| Materias: | |
| Acceso en línea: | https://doaj.org/article/14f38dcd63d44ac68a901c507cd84749 |
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