2026-10-15T05:54:52Z https://www.scidb.cn/oai

10.57760/sciencedb.j00186.01092 2026-09-24T08:27:09Z

2026-09-24 The data of the article "First-principles study of solute diffusion in zirconium: Vacancy-mediated and interstitial mechanisms of N, O, Si, and U" doi:10.57760/sciencedb.j00186.01092 en This dataset supports the findings of the paper entitled “First-principles study of solute diffusion in zirconium: Vacancy-mediated and interstitial mechanisms of N, O, Si, and U”. All data were obtained from density functional theory (DFT) calculations using the VASP code, systematically investigating the diffusion behavior of four solutes (N, O, Si, U) in hcp-Zr.The dataset includes the following content:Structural optimization data: Relaxed structure files (POSCAR format) for each solute at various interstitial and substitutional sites in the Zr lattice, along with the corresponding total energies.Migration barrier data: Climbing-image nudged elastic band (CI-NEB) calculations for vacancy-mediated diffusion (the eight distinct jumps in the eight-frequency model) and interstitial diffusion, including the initial, transition, and final state structures as well as the energy information.Vibrational frequency data: Output files for attempt frequency calculations based on the partial Hessian approach.File formats include POSCAR/CONTCAR (VASP structure files), OUTCAR (VASP output files), etc. First-principles calculation; Interstitial diffusion; Vacancy-mediated diffusion; Fuel-cladding chemical interaction (FCCI); Hexagonal close-packed zirconium zhao jia jun EMBARGO https://creativecommons.org/licenses/by/4.0/ dataset Science Data Bank