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Phase-Field Simulations at the Atomic Scale in Comparison to Molecular Dynamics
Early solidification is investigated using two different simulation techniques: the molecular dynamics (MD) and the phase-field (PF) methods. While the first describes the evolution of a system on the basis of motion equations of particles, the second grounds on the evolution of continuous local ord...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Hindawi Publishing Corporation
2013
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3881693/ https://www.ncbi.nlm.nih.gov/pubmed/24453874 http://dx.doi.org/10.1155/2013/564272 |
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author | Berghoff, Marco Selzer, Michael Nestler, Britta |
author_facet | Berghoff, Marco Selzer, Michael Nestler, Britta |
author_sort | Berghoff, Marco |
collection | PubMed |
description | Early solidification is investigated using two different simulation techniques: the molecular dynamics (MD) and the phase-field (PF) methods. While the first describes the evolution of a system on the basis of motion equations of particles, the second grounds on the evolution of continuous local order parameter field. The aim of this study is to probe the ability of the mesoscopic phase-field method to make predictions of growth velocity at the nanoscopic length scale. For this purpose the isothermal growth of a spherical crystalline cluster embedded in a melt is considered. The system in study is Ni modeled with the embedded atom method (EAM). The bulk and interfacial properties required in the PF method are obtained from MD simulations. Also the initial configuration obtained from MD data is used in the PF as input. Results for the evolution of the cluster volume at high and moderate undercooling are presented. |
format | Online Article Text |
id | pubmed-3881693 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2013 |
publisher | Hindawi Publishing Corporation |
record_format | MEDLINE/PubMed |
spelling | pubmed-38816932014-01-20 Phase-Field Simulations at the Atomic Scale in Comparison to Molecular Dynamics Berghoff, Marco Selzer, Michael Nestler, Britta ScientificWorldJournal Research Article Early solidification is investigated using two different simulation techniques: the molecular dynamics (MD) and the phase-field (PF) methods. While the first describes the evolution of a system on the basis of motion equations of particles, the second grounds on the evolution of continuous local order parameter field. The aim of this study is to probe the ability of the mesoscopic phase-field method to make predictions of growth velocity at the nanoscopic length scale. For this purpose the isothermal growth of a spherical crystalline cluster embedded in a melt is considered. The system in study is Ni modeled with the embedded atom method (EAM). The bulk and interfacial properties required in the PF method are obtained from MD simulations. Also the initial configuration obtained from MD data is used in the PF as input. Results for the evolution of the cluster volume at high and moderate undercooling are presented. Hindawi Publishing Corporation 2013-12-19 /pmc/articles/PMC3881693/ /pubmed/24453874 http://dx.doi.org/10.1155/2013/564272 Text en Copyright © 2013 Marco Berghoff et al. https://creativecommons.org/licenses/by/3.0/ This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. |
spellingShingle | Research Article Berghoff, Marco Selzer, Michael Nestler, Britta Phase-Field Simulations at the Atomic Scale in Comparison to Molecular Dynamics |
title | Phase-Field Simulations at the Atomic Scale in Comparison to Molecular Dynamics |
title_full | Phase-Field Simulations at the Atomic Scale in Comparison to Molecular Dynamics |
title_fullStr | Phase-Field Simulations at the Atomic Scale in Comparison to Molecular Dynamics |
title_full_unstemmed | Phase-Field Simulations at the Atomic Scale in Comparison to Molecular Dynamics |
title_short | Phase-Field Simulations at the Atomic Scale in Comparison to Molecular Dynamics |
title_sort | phase-field simulations at the atomic scale in comparison to molecular dynamics |
topic | Research Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3881693/ https://www.ncbi.nlm.nih.gov/pubmed/24453874 http://dx.doi.org/10.1155/2013/564272 |
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