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...
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| Format: | Article |
| Language: | English |
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Wiley
2013-01-01
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| Series: | The Scientific World Journal |
| Online Access: | http://dx.doi.org/10.1155/2013/564272 |
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| _version_ | 1832563744308199424 |
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| author | Marco Berghoff Michael Selzer Britta Nestler |
| author_facet | Marco Berghoff Michael Selzer Britta Nestler |
| author_sort | Marco Berghoff |
| collection | DOAJ |
| 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 | Article |
| id | doaj-art-faaa08a8a2a9487c97c3571000e12c29 |
| institution | Kabale University |
| issn | 1537-744X |
| language | English |
| publishDate | 2013-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | The Scientific World Journal |
| spelling | doaj-art-faaa08a8a2a9487c97c3571000e12c292025-02-03T01:12:39ZengWileyThe Scientific World Journal1537-744X2013-01-01201310.1155/2013/564272564272Phase-Field Simulations at the Atomic Scale in Comparison to Molecular DynamicsMarco Berghoff0Michael Selzer1Britta Nestler2Institute of Applied Materials, Karlsruhe Institute of Technology, 76133 Karlsruhe, GermanyInstitute of Applied Materials, Karlsruhe Institute of Technology, 76133 Karlsruhe, GermanyInstitute of Applied Materials, Karlsruhe Institute of Technology, 76133 Karlsruhe, GermanyEarly 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.http://dx.doi.org/10.1155/2013/564272 |
| spellingShingle | Marco Berghoff Michael Selzer Britta Nestler Phase-Field Simulations at the Atomic Scale in Comparison to Molecular Dynamics The Scientific World Journal |
| 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 |
| url | http://dx.doi.org/10.1155/2013/564272 |
| work_keys_str_mv | AT marcoberghoff phasefieldsimulationsattheatomicscaleincomparisontomoleculardynamics AT michaelselzer phasefieldsimulationsattheatomicscaleincomparisontomoleculardynamics AT brittanestler phasefieldsimulationsattheatomicscaleincomparisontomoleculardynamics |