Elemental vacancy diffusion database from high-throughput first-principles calculations for fcc and hcp structures

The vacancy formation energies were plotted against cohesive energies to produce linear trends with regressed slopes of 0.317 and 0.323 for the fcc and hcp structures respectively. This result shows the expected increase in vacancy formation energy with stronger bonding. The slope of approximately 0.3, being well below that predicted by a simple fixed bond strength model, is consistent with a reduction in the vacancy formation energy due to many-body effects and relaxation.

Vacancy migration barriers are found to increase nearly linearly with increasing stiffness, consistent with the local expansion required to migrate an atom. A simple semi-empirical expression is created to predict the vacancy migration energy from the lattice constant and bulk modulus for fcc systems, yielding estimates with errors of approximately 30%. Files: figure_excel_files.zip: Excel files for figures in the publication, and excel files of main data tables for FCC and HCP vacancy formation energies and vacancy migration energies. fcc_hvf_hvm.tar.gz and hcp_hvf_hvm.tar.gz: Raw VASP files corresponding to FCC and HCP vacancy formation energies and vacancy migration energies. bulk_modulus.tar.gz: Raw VASP files corresponding to FCC bulk modulus calculations.