Molecular Dynamics Study on Structure, Vibrational Properties, and Transport Coefficients of Liquid Alumina

Abstract

The structure, vibrational density of states, and transport coefficients of liquid alumina were studied using molecular dynamics simulations. At the temperature of 2500 K, 3000 K, 3500 K, and 4000 K, systems with three different densities were constructed, respectively, including the configurations with densities of 2.81 g/cm3 and 3.17 g/cm3, and the relaxed ones with nearly zero pressure at each temperature. With the changes in temperature or density, the transformations on the structural, vibrational and transport properties were discussed. The Born–Mayer–Huggins type of atomic interactions was used, with newly optimized parameters. The analysis of the interatomic correlations indicated that the short-range order of liquid alumina was mainly constructed by AlO4 tetrahedra, also a certain number of AlO3 and AlO5 was present. Meanwhile, the structural transitions on the elemental units occurred as either the temperature or density increased. Two primary frequency bands were observed in each vibrational density of states spectrum, with the higher frequency bands produced by the O atom vibrations, and the lower frequency ones generated by the Al atom vibrations. Self-diffusion coefficients were estimated using the linear behavior of the mean-squared displacement at long time, while by using the Green–Kubo relation during equilibrium molecular dynamics simulations, thermal conductivities and viscosities were calculated. Significantly, the viscosity at 2500 K with a density of 2.81 g/cm3 was equal to 25.23 mPa s, which was very close to the experimental finding.