Effects of Pressure on Homogeneous Nucleation and Growth during Isothermal Solidification in Pure Al: A Molecular Dynamics Simulation Study

Abstract

Effects of different pressures on the isothermal-solidification process of pure Al were studied by molecular dynamics (MD) simulation using the embedded-atom method (EAM). Al was first subjected to a rapid-cooling process, and then it was annealed under different pressures conditions. Mean first-passage times (MFPT) method, Johnson-Mehl-Avrami (JMA) law, and X-ray diffraction (XRD) simulation analysis method were used to qualify the solidification- kinetic processing. Nucleation rate, critical-nucleus size, Avrami exponent, growth exponent, and crystallite size were calculated. Results show that the nucleation rate increases as the pressure increases. The change of critical-nucleation size is not obvious as the pressure increases. With the pressure increasing, growth exponent decreases, indicative of decreased grain-growth rate. It was also found that with the pressure increasing, the Avrami exponent decreases, indicating that the increased pressure has an effect on growth modes during solidification, which changes from three-dimensional growth to one-dimensional growth. Results of XRD simulation shows that with pressure increasing, crystallite size decreases.