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
Materias:	Science Q
Acceso en línea:	https://doaj.org/article/14f38dcd63d44ac68a901c507cd84749
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spelling	oai:doaj.org-article:14f38dcd63d44ac68a901c507cd847492021-12-02T10:44:18ZDirect insight into the structure-property relation of interfaces from constrained crystal structure prediction10.1038/s41467-020-20855-02041-1723https://doaj.org/article/14f38dcd63d44ac68a901c507cd847492021-02-01T00:00:00Zhttps://doi.org/10.1038/s41467-020-20855-0https://doaj.org/toc/2041-1723The 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 polycrystalline silicon.Lin SunMiguel A. L. MarquesSilvana BottiNature PortfolioarticleScienceQENNature Communications, Vol 12, Iss 1, Pp 1-10 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q Lin Sun Miguel A. L. Marques Silvana Botti Direct insight into the structure-property relation of interfaces from constrained crystal structure prediction
description	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 polycrystalline silicon.
format	article
author	Lin Sun Miguel A. L. Marques Silvana Botti
author_facet	Lin Sun Miguel A. L. Marques Silvana Botti
author_sort	Lin Sun
title	Direct insight into the structure-property relation of interfaces from constrained crystal structure prediction
title_short	Direct insight into the structure-property relation of interfaces from constrained crystal structure prediction
title_full	Direct insight into the structure-property relation of interfaces from constrained crystal structure prediction
title_fullStr	Direct insight into the structure-property relation of interfaces from constrained crystal structure prediction
title_full_unstemmed	Direct insight into the structure-property relation of interfaces from constrained crystal structure prediction
title_sort	direct insight into the structure-property relation of interfaces from constrained crystal structure prediction
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/14f38dcd63d44ac68a901c507cd84749
work_keys_str_mv	AT linsun directinsightintothestructurepropertyrelationofinterfacesfromconstrainedcrystalstructureprediction AT miguelalmarques directinsightintothestructurepropertyrelationofinterfacesfromconstrainedcrystalstructureprediction AT silvanabotti directinsightintothestructurepropertyrelationofinterfacesfromconstrainedcrystalstructureprediction
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Direct insight into the structure-property relation of interfaces from constrained crystal structure prediction

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