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: Lin Sun, Miguel A. L. Marques, Silvana Botti
Formato: article
Lenguaje:EN
Publicado: Nature Portfolio 2021
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Acceso en línea:https://doaj.org/article/14f38dcd63d44ac68a901c507cd84749
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