Journal
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
Volume 26, Issue 2, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/1361-651X/aa9f36
Keywords
homogeneous nucleation; aluminum; isothermal; quenching; molecular dynamics
Funding
- National Science Foundation [NSF-CMMI 1537170]
- Extreme Science and Engineering Discovery Environment (XSEDE) [TG-DMR140008]
- Directorate For Engineering
- Div Of Civil, Mechanical, & Manufact Inn [1537170] Funding Source: National Science Foundation
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Homogeneous nucleation from aluminum (Al) melt was investigated by million-atom molecular dynamics simulations utilizing the second nearest neighbor modified embedded atom method potentials. The natural spontaneous homogenous nucleation from the Al melt was produced without any influence of pressure, free surface effects and impurities. Initially isothermal crystal nucleation from undercooled melt was studied at different constant temperatures, and later superheated Al melt was quenched with different cooling rates. The crystal structure of nuclei, critical nucleus size, critical temperature for homogenous nucleation, induction time, and nucleation rate were determined. The quenching simulations clearly revealed three temperature regimes: sub-critical nucleation, super-critical nucleation, and solid-state grain growth regimes. The main crystalline phase was identified as face-centered cubic, but a hexagonal close-packed (hcp) and an amorphous solid phase were also detected. The hcp phase was created due to the formation of stacking faults during solidification of Al melt. By slowing down the cooling rate, the volume fraction of hcp and amorphous phases decreased. After the box was completely solid, grain growth was simulated and the grain growth exponent was determined for different annealing temperatures.
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