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Homogeneous nucleation and microstructure evolution in million-atom molecular dynamics simulation

Homogeneous nucleation from an undercooled iron melt is investigated by the statistical sampling of million-atom molecular dynamics (MD) simulations performed on a graphics processing unit (GPU). Fifty independent instances of isothermal MD calculations with one million atoms in a quasi-two-dimensio...

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Autores principales: Shibuta, Yasushi, Oguchi, Kanae, Takaki, Tomohiro, Ohno, Munekazu
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2015
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4550917/
https://www.ncbi.nlm.nih.gov/pubmed/26311304
http://dx.doi.org/10.1038/srep13534
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author Shibuta, Yasushi
Oguchi, Kanae
Takaki, Tomohiro
Ohno, Munekazu
author_facet Shibuta, Yasushi
Oguchi, Kanae
Takaki, Tomohiro
Ohno, Munekazu
author_sort Shibuta, Yasushi
collection PubMed
description Homogeneous nucleation from an undercooled iron melt is investigated by the statistical sampling of million-atom molecular dynamics (MD) simulations performed on a graphics processing unit (GPU). Fifty independent instances of isothermal MD calculations with one million atoms in a quasi-two-dimensional cell over a nanosecond reveal that the nucleation rate and the incubation time of nucleation as functions of temperature have characteristic shapes with a nose at the critical temperature. This indicates that thermally activated homogeneous nucleation occurs spontaneously in MD simulations without any inducing factor, whereas most previous studies have employed factors such as pressure, surface effect, and continuous cooling to induce nucleation. Moreover, further calculations over ten nanoseconds capture the microstructure evolution on the order of tens of nanometers from the atomistic viewpoint and the grain growth exponent is directly estimated. Our novel approach based on the concept of “melting pots in a supercomputer” is opening a new phase in computational metallurgy with the aid of rapid advances in computational environments.
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spelling pubmed-45509172015-09-04 Homogeneous nucleation and microstructure evolution in million-atom molecular dynamics simulation Shibuta, Yasushi Oguchi, Kanae Takaki, Tomohiro Ohno, Munekazu Sci Rep Article Homogeneous nucleation from an undercooled iron melt is investigated by the statistical sampling of million-atom molecular dynamics (MD) simulations performed on a graphics processing unit (GPU). Fifty independent instances of isothermal MD calculations with one million atoms in a quasi-two-dimensional cell over a nanosecond reveal that the nucleation rate and the incubation time of nucleation as functions of temperature have characteristic shapes with a nose at the critical temperature. This indicates that thermally activated homogeneous nucleation occurs spontaneously in MD simulations without any inducing factor, whereas most previous studies have employed factors such as pressure, surface effect, and continuous cooling to induce nucleation. Moreover, further calculations over ten nanoseconds capture the microstructure evolution on the order of tens of nanometers from the atomistic viewpoint and the grain growth exponent is directly estimated. Our novel approach based on the concept of “melting pots in a supercomputer” is opening a new phase in computational metallurgy with the aid of rapid advances in computational environments. Nature Publishing Group 2015-08-27 /pmc/articles/PMC4550917/ /pubmed/26311304 http://dx.doi.org/10.1038/srep13534 Text en Copyright © 2015, Macmillan Publishers Limited http://creativecommons.org/licenses/by/4.0/ This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/
spellingShingle Article
Shibuta, Yasushi
Oguchi, Kanae
Takaki, Tomohiro
Ohno, Munekazu
Homogeneous nucleation and microstructure evolution in million-atom molecular dynamics simulation
title Homogeneous nucleation and microstructure evolution in million-atom molecular dynamics simulation
title_full Homogeneous nucleation and microstructure evolution in million-atom molecular dynamics simulation
title_fullStr Homogeneous nucleation and microstructure evolution in million-atom molecular dynamics simulation
title_full_unstemmed Homogeneous nucleation and microstructure evolution in million-atom molecular dynamics simulation
title_short Homogeneous nucleation and microstructure evolution in million-atom molecular dynamics simulation
title_sort homogeneous nucleation and microstructure evolution in million-atom molecular dynamics simulation
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4550917/
https://www.ncbi.nlm.nih.gov/pubmed/26311304
http://dx.doi.org/10.1038/srep13534
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