Large-Scale Molecular Dynamics Simulations of Homogeneous Nucleation of Pure Aluminium
Abstract
:1. Introduction
2. Simulation Methodology
3. Results and Discussion
3.1. Structural Properties
3.2. Nucleation
3.3. Kinetic Energy and Temperature
4. Conclusions
- The BCC phase is formed prior to the FCC and HCP phases. A high number of BCC atoms is indicative of high nucleation and growth rates.
- Solidification occurs in a wider range of temperatures for higher values of the cooling rate.
- High cooling rates favour the formation of a large number of small grains while low cooling rates generate fewer but larger grains. The FCC/HCP phase is dominant for low cooling rates while the amorphous phase is favoured by rapid quenching.
- The average grain size at the end of quenching drops parabolically with the cooling rate.
- Kinetic energy rises sharply in the vicinity of the newly formed grains while the melt kinetic energy remains significantly lower. This is because of the exothermic nature of the solidification process which is accompanied by the release of the latent heat of crystallisation.
- The solid phase temperature diverges from the linear cooling curve. The magnitude of the observed divergence is non-monotonous and dependent on the nucleation and growth rates. The concurrent nucleation of multiple grains increases significantly the instant temperature of the solid phase when the FCC/HCP phase is dominant.
Supplementary Materials
Author Contributions
Funding
Conflicts of Interest
References
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Number of Atoms | 1,000,188 |
Timestep (fs) | 2 |
Pressure (Pa) | 0 |
Ensemble | NPT |
Al-Mass (amu) | 26.98 |
Cooling Rates (K/ps) | 0.5, 1, 2, 4, 8, 12 |
Temperature Damping Parameter (ps) | 0.2 |
Pressure Damping Parameter (ps) | 2 |
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Papanikolaou, M.; Salonitis, K.; Jolly, M.; Frank, M. Large-Scale Molecular Dynamics Simulations of Homogeneous Nucleation of Pure Aluminium. Metals 2019, 9, 1217. https://doi.org/10.3390/met9111217
Papanikolaou M, Salonitis K, Jolly M, Frank M. Large-Scale Molecular Dynamics Simulations of Homogeneous Nucleation of Pure Aluminium. Metals. 2019; 9(11):1217. https://doi.org/10.3390/met9111217
Chicago/Turabian StylePapanikolaou, Michail, Konstantinos Salonitis, Mark Jolly, and Michael Frank. 2019. "Large-Scale Molecular Dynamics Simulations of Homogeneous Nucleation of Pure Aluminium" Metals 9, no. 11: 1217. https://doi.org/10.3390/met9111217