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.