Structure and energetics of Ni from ab initio molecular dynamics calculations

The structural and kinetic properties of Ni have been investigated between 300 and 2700 K using ab initio molecular dynamics within the framework of density–functional theory. Equations of state (EOS) are derived from the constant NVT ensembles with N being the number of atoms, V the volume, and T the temperature. From EOS fitting, the equilibrium volumes of Ni are predicted as a function of temperature, which are in good agreement with available experimental data. It is found that the solid–liquid phase transformation can be evaluated by the internal energy change and validated by the appearance of short-range ordering according to structural analysis. Additionally, the diffusion coefficient and shear viscosity are also predicted, in favorable accord with experimental data.