A 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 indicated that the diffusion proceeded via an interstitial mechanism in hexagonal close-packed Zr, and both vacancy and interstitial mechanisms contributed to the diffusivity in body-centered cubic Zr. The agreement with 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. Mendelev, M.I., Bokstein, B.S.: Philosophical Magazine, 2010, 90[5], 637-54