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Phase-field simulations at the atomic scale in comparison to molecular dynamics

Berghoff, M.; Selzer, M.; Nestler, Britta

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 aimof this study is to probe the ability of themesoscopic 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 fromMDdata is used in the PF as input. Results for the evolution of the cluster volume at high and moderate undercooling are presented.

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Verlagsausgabe §
DOI: 10.5445/IR/1000041073
Veröffentlicht am 11.04.2018
DOI: 10.1155/2013/564272
Zitationen: 21
Zitationen: 22
Cover der Publikation
Zugehörige Institution(en) am KIT Fakultät für Maschinenbau (MACH)
Institut für Angewandte Materialien - Angewandte Werkstoffphysik (IAM-AWP)
Institut für Angewandte Materialien - Computational Materials Science (IAM-CMS)
Institut für Angewandte Materialien - Zuverlässigkeit von Bauteilen und Systemen (IAM-ZBS)
Publikationstyp Zeitschriftenaufsatz
Publikationsjahr 2013
Sprache Englisch
Identifikator ISSN: 1537-744X
KITopen-ID: 1000041073
HGF-Programm 31.40.03 (POF II, LK 01) Materialentwicklung
Erschienen in The ScientificWorld journal
Verlag Hindawi
Band 2013
Seiten 564272
Nachgewiesen in Dimensions
Web of Science
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