Molecular Dynamics Study of Self-Diffusion in Zr

Abstract

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

Cited by in corpus (13)

• Diffusion of hydrogen within idealised grains of bcc-Fe: A kinetic Monte Carlo study
• First-principles investigation on diffusion mechanism of alloying elements in dilute Zr alloys
• Reinventing atomistic magnetic simulations with spin-orbit coupling
• The MOLDY short-range molecular dynamics package
• Superionic-like diffusion in an elemental crystal: bcc Titanium
• Hybrid deterministic and stochastic approach for efficient atomistic simulations at long time scales
• Phonon-assisted diffusion in bcc phase of titanium and zirconium from first-principles
• A simple local expression for the prefactor in transition state theory
• Vibrational contribution to the thermodynamics of nanosized precipitates: vacancy-copper clusters in bcc-Fe
• Dependence of simulated radiation damage on crystal structure and atomic misfit in metals
• A Molecular Dynamics Study of Self-Diffusion in Stoichiometric B2-NiAl crystals
• High-Temperature Effects for Transition State Calculations in Solids
• Monte Carlo Simulations of Crystal Defects in Open Ensembles