Ab initio phase diagram and nucleation of gallium

Exploring nucleation processes of gallium by molecular simulation is extremely challenging due to its structural complexity. Here the authors demonstrate a neural network potential trained on a multithermal–multibaric DFT data for the study of the phase diagram of gallium in a wide temperature and p...

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Autores principales:	Haiyang Niu, Luigi Bonati, Pablo M. Piaggi, Michele Parrinello
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2020
Materias:	Science Q
Acceso en línea:	https://doaj.org/article/99306e2039c34a7c91ddaf9529fc8080
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id	oai:doaj.org-article:99306e2039c34a7c91ddaf9529fc8080
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spelling	oai:doaj.org-article:99306e2039c34a7c91ddaf9529fc80802021-12-02T16:53:08ZAb initio phase diagram and nucleation of gallium10.1038/s41467-020-16372-92041-1723https://doaj.org/article/99306e2039c34a7c91ddaf9529fc80802020-05-01T00:00:00Zhttps://doi.org/10.1038/s41467-020-16372-9https://doaj.org/toc/2041-1723Exploring nucleation processes of gallium by molecular simulation is extremely challenging due to its structural complexity. Here the authors demonstrate a neural network potential trained on a multithermal–multibaric DFT data for the study of the phase diagram of gallium in a wide temperature and pressure range.Haiyang NiuLuigi BonatiPablo M. PiaggiMichele ParrinelloNature PortfolioarticleScienceQENNature Communications, Vol 11, Iss 1, Pp 1-9 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q Haiyang Niu Luigi Bonati Pablo M. Piaggi Michele Parrinello Ab initio phase diagram and nucleation of gallium
description	Exploring nucleation processes of gallium by molecular simulation is extremely challenging due to its structural complexity. Here the authors demonstrate a neural network potential trained on a multithermal–multibaric DFT data for the study of the phase diagram of gallium in a wide temperature and pressure range.
format	article
author	Haiyang Niu Luigi Bonati Pablo M. Piaggi Michele Parrinello
author_facet	Haiyang Niu Luigi Bonati Pablo M. Piaggi Michele Parrinello
author_sort	Haiyang Niu
title	Ab initio phase diagram and nucleation of gallium
title_short	Ab initio phase diagram and nucleation of gallium
title_full	Ab initio phase diagram and nucleation of gallium
title_fullStr	Ab initio phase diagram and nucleation of gallium
title_full_unstemmed	Ab initio phase diagram and nucleation of gallium
title_sort	ab initio phase diagram and nucleation of gallium
publisher	Nature Portfolio
publishDate	2020
url	https://doaj.org/article/99306e2039c34a7c91ddaf9529fc8080
work_keys_str_mv	AT haiyangniu abinitiophasediagramandnucleationofgallium AT luigibonati abinitiophasediagramandnucleationofgallium AT pablompiaggi abinitiophasediagramandnucleationofgallium AT micheleparrinello abinitiophasediagramandnucleationofgallium
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Ab initio phase diagram and nucleation of gallium

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