Molecular dynamics study of self-diffusion in Zr

TitleMolecular dynamics study of self-diffusion in Zr
Publication TypeJournal Article
Year of Publication2010
AuthorsMendelev MI, Bokstein BS
Journal TitlePhilosophical Magazine
ISBN Number1478-6435
Accession NumberISI:000274576700037
Keywordsab-initio, al, diffusion, metals, molecular dynamics simulations, point defects, simulation, zirconium

We employed a recently developed semi-empirical Zr potential to determine the diffusivities in hcp and bcc Zr via molecular dynamics simulation. The point defect concentration was determined directly from molecular dynamics (MD) simulation rather than from theoretical methods using T = 0 calculations. Our MD simulation indicates that the diffusion proceeds via the interstitial mechanism in hcp Zr, and both vacancy and interstitial mechanisms contribute to diffusivity in bcc Zr. The agreement with the experimental data is excellent for hcp Zr and rather good for bcc Zr at high temperatures, but there is considerable disagreement at low temperatures.

URL<Go to ISI>://000274576700037
DOIDoi 10.1080/14786430903219020