Large-scale molecular dynamics simulations of homogeneous nucleation of pure aluminium

Show simple item record Papanikolaou, Michail Salonitis, Konstantinos Jolly, Mark R. Frank, Michael 2019-11-18T14:13:59Z 2019-11-18T14:13:59Z 2019-11-12
dc.identifier.citation Papanikolaou M, Salonitis K, Jolly M, Frank M. Large-scale molecular dynamics simulations of homogeneous nucleation of pure aluminium. Metals, Volume 9, Issue 11, 2019, Article number 1217 en_UK
dc.identifier.issn 2075-4701
dc.description.abstract Despite the continuous and remarkable development of experimental techniques for the investigation of microstructures and the growth of nuclei during the solidification of metals, there are still unknown territories around this topic. The solidification in nanoscale can be effectively investigated by means of molecular dynamics (MD) simulations which can provide a deep insight into the mechanisms of the formation of nuclei and the induced crystal structures. In this study, MD simulations were performed to investigate the solidification of pure Aluminium and the effects of the cooling rate on the final properties of the solidified material. A large number of Aluminium atoms were used in order to investigate the grain growth over time and the formation of stacking faults during solidification. The number of face-centred cubic (FCC), hexagonal close-packed (HCP) and body-centred cubic (BCC) was recorded during the evolution of the process to illustrate the nanoscale mechanisms initiating solidification. The current investigation also focuses on the exothermic nature of the solidification process which has been effectively captured by means of MD simulations using 3 dimensional representations of the kinetic energy across the simulation domain. en_UK
dc.language.iso en en_UK
dc.publisher MDPI en_UK
dc.rights Attribution 4.0 International *
dc.rights.uri *
dc.subject Molecular Dynamics en_UK
dc.subject solidification en_UK
dc.subject nucleation en_UK
dc.subject Aluminium en_UK
dc.subject exothermicity en_UK
dc.title Large-scale molecular dynamics simulations of homogeneous nucleation of pure aluminium en_UK
dc.type Article en_UK
dc.identifier.cris 25257005

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