Vacancy Mediated and Interstitial Solute Transport in Zr from Density Functional Theory Calculations

Abhinav C. P. Jain, Patrick A. Burr & Dallas R. Trinkle
The Interstitial folder contains the DFT dataset for the interstitial site and migration energies of all solutes, scripts required to extract the data and compute diffusivity. The Vacancy_Mediated folder contains the DFT dataset for the solute-vacancy binding and vacancy migration energies, scripts required to extract the data and compute diffusivity. The scripts/ directory in site Interstitial and Vacancy_Mediated folders contains the python and bash scripts, which extracts the input data for diffusion model from DFT...
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