Dataset Open Access

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

Angsten, Thomas; Mayeshiba, Tam; Wu, Henry; Morgan, Dane

This work demonstrates how databases of diffusion-related properties can be developed from high-throughput ab initio calculations. The formation and migration energies for vacancies of all adequately stable pure elements in both the face-centered cubic (fcc) and hexagonal close packing (hcp) crystal structures were determined using ab initio calculations. For hcp migration, both the basal plane and z-direction nearest-neighbor vacancy hops were considered. Energy barriers were successfully calculated for 49 elements in the fcc structure and 44 elements in the hcp structure. These data were plotted against various elemental properties in order to discover significant correlations. The calculated data show smooth and continuous trends when plotted against Mendeleev numbers. 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%.


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.


Raw VASP files corresponding to FCC bulk modulus calculations.

Financial support for Thomas Angsten provided by the US Department of Energy (DOE) Nuclear Engineering University Program (NEUP) program under grant no. 10-888. Financial support for Tam Mayeshiba provided by the National Science Foundation (NSF) Graduate Fellowship Program under grant no. DGE-0718123. Financial support for Dane Morgan, Henry Wu and travel, materials and supplies provided by NSF Software Infrastructure for Sustained Innovation (SI2), award no. 1148011. MAST was developed at the University of Wisconsin- Madison by Tam Mayeshiba, Glen Jenness, Thomas Angsten, Henry Wu and Parker Sear under NSF award no. 1148011. This research used resources of the National Energy Research Scientific Computing Center (NERSC), which is supported by the Office of Science of the US Department of Energy under contract no. DE-AC02-05CH11231. NERSC computational resources were provided through the Center for Nanophase Materials Sciences, which is sponsored at Oak Ridge National Laboratory by the Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy.
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