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

Simple item page
dc.contributor.authorPapanikolaou, Michail
dc.contributor.authorSalonitis, Konstantinos
dc.contributor.authorJolly, Mark R.
dc.contributor.authorFrank, Michael
dc.date.accessioned2019-11-18T14:13:59Z
dc.date.available2019-11-18T14:13:59Z
dc.date.issued2019-11-12
dc.description.abstractDespite 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.identifier.citationPapanikolaou 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 1217en_UK
dc.identifier.cris25257005
dc.identifier.issn2075-4701
dc.identifier.urihttps://doi.org/10.3390/met9111217
dc.identifier.urihttps://dspace.lib.cranfield.ac.uk/handle/1826/14746
dc.language.isoenen_UK
dc.publisherMDPIen_UK
dc.rightsAttribution 4.0 International*
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/*
dc.subjectMolecular Dynamicsen_UK
dc.subjectsolidificationen_UK
dc.subjectnucleationen_UK
dc.subjectAluminiumen_UK
dc.subjectexothermicityen_UK
dc.titleLarge-scale molecular dynamics simulations of homogeneous nucleation of pure aluminiumen_UK
dc.typeArticleen_UK

Files

Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
homogeneous_nucleation_of_pure_aluminium-2019.pdf
Size:
6.8 MB
Format:
Adobe Portable Document Format
Description:
Download
License bundle
Now showing 1 - 1 of 1
No Thumbnail Available
Name:
license.txt
Size:
1.63 KB
Format:
Item-specific license agreed upon to submission
Description:
Download

Collections

Staff publications (SATM)