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

Michail Papanikolaou, Konstantinos Salonitis, Mark Jolly, Michael Frank

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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.

Original languageEnglish
Article number1217
Number of pages17
JournalMetals
Volume9
Issue number11
DOIs
Publication statusPublished - 12 Nov 2019

Keywords

  • aluminium
  • exothermicity
  • molecular dynamics
  • nucleation
  • solidification

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