A recently developed semi-empirical Zr potential was used to determine the diffusivities in hexagonal close-packed and body-centered cubic Zr via molecular dynamics simulation. The point defect concentration was determined directly from molecular dynamics simulation rather than from theoretical methods using T = 0 calculations. The molecular dynamics simulation indicates that the diffusion proceeds via the interstitial mechanism in hexagonal close-packed Zr, and both vacancy and interstitial mechanisms contribute to diffusivity in body-centered cubic Zr. The agreement with the experimental data was excellent for hexagonal close-packed Zr and rather good for body-centered cubic Zr at high temperatures, but there was considerable disagreement at low temperatures.

Molecular Dynamics Study of Self-Diffusion in Zr. M.I.Mendelev, B.S.Bokstein: Philosophical Magazine, 2010, 90[5], 637-54