Ab initio phase diagram and nucleation of gallium

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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Main Authors: Haiyang Niu, Luigi Bonati, Pablo M. Piaggi, Michele Parrinello
Format: Article
Language:English
Published: Nature Publishing Group 2020-05-01
Series:Nature Communications
Online Access:https://doi.org/10.1038/s41467-020-16372-9
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spelling doaj-99306e2039c34a7c91ddaf9529fc80802021-05-30T11:16:20ZengNature Publishing GroupNature Communications2041-17232020-05-011111910.1038/s41467-020-16372-9Ab initio phase diagram and nucleation of galliumHaiyang Niu0Luigi Bonati1Pablo M. Piaggi2Michele Parrinello3State Key Laboratory of Solidification Processing, International Center for Materials Discovery, School of Materials Science and Engineering, Northwestern Polytechnical UniversityFacoltà di Informatica, Instituto di Scienze Computationali, and National Center for Computational Design and Discovery of Novel Materials MARVEL, Università della Svizzera italiana (USI)Department of Chemistry and Applied Biosciences, ETH Zurich c/o USI CampusDepartment of Chemistry and Applied Biosciences, ETH Zurich c/o USI CampusExploring 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.https://doi.org/10.1038/s41467-020-16372-9
collection DOAJ
language English
format Article
sources DOAJ
author Haiyang Niu
Luigi Bonati
Pablo M. Piaggi
Michele Parrinello
spellingShingle Haiyang Niu
Luigi Bonati
Pablo M. Piaggi
Michele Parrinello
Ab initio phase diagram and nucleation of gallium
Nature Communications
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 Publishing Group
series Nature Communications
issn 2041-1723
publishDate 2020-05-01
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.
url https://doi.org/10.1038/s41467-020-16372-9
work_keys_str_mv AT haiyangniu abinitiophasediagramandnucleationofgallium
AT luigibonati abinitiophasediagramandnucleationofgallium
AT pablompiaggi abinitiophasediagramandnucleationofgallium
AT micheleparrinello abinitiophasediagramandnucleationofgallium
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