An interatomic potential for simulation of defects and phase change of zirconium

We introduce a long-range interaction analytical embedded atom method (namely la-EAM) interatomic potential, which has been developed by fitting the lattice constants, cohesive energy, mono-vacancy formation energy and elastic constants of α-Zirconium. We validate this la-EAM potential by extensive investigation of the bulk, surface, and defect properties of Zirconium using molecular dynamics simulations compared with available experiments and theoretical results. We examine the lattice constants, cohesive energy, elastic constants, phonon dispersion curves of α-, β-, and ω-Zirconium and find a good agreement with available experiments. We have studied the 0D (zero-dimension) defects including vacancies and self-interstitial atoms, 1D defects (dislocations), 2D defects including surface and stacking fault, and 3D bulk properties. Furthermore, our phase transformation energy barrier of α → ω agrees with the experimental observation. The success of our potential could attribute to the correctly accounting for the long-range interactions of the Zr atoms. Our results suggest that the developed la-EAM potential of Zr is useful in molecular dynamics simulations of bulk, surface and defect properties and phase transitions of Zirconium at various temperatures and pressures.