DFT calculations for solid solution niobium-tantalum-vanadium alloys with body-centered-cubic structures

07 February 2024, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


We present four open-source datasets that provide results of density functional theory (DFT) calculations of ground-state properties of refractory solid solution binary alloys niobium-tantalum (NbTa), niobium-vanadium (NbV), tantalum-vanadium (TaV), and ternary alloys NbTaV ordered in body-centered-cubic (BCC) structures with 128 Bravais lattice sites. The first-principles code used to run the calculations is the Vienna Ab-Initio Simulation Package. The calculations have been collected by uniformly sampling chemical compositions across the entire compositional range. For each chemical composition, the calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. This sampling methodology resulted in running DFT simulations for a total of 3,100 randomized atomic configurations over 31 chemical compositions for each of the three binary alloys Nb-Ta, Nb-V, Ta-V, and a total of 10,500 randomized atomic structures over 105 chemical compositions for the ternary alloys Nb-Ta-V. For each atomic configuration, geometry optimization has been performed, and the data released contains information about each step of geometry optimization for each atomic configuration.


Density Functional Theory Calculations
Medium Entropy Alloys
Phase Equilibrium
Refractory Alloys
High-Performance Computing
Alloys Energetics Database

Supplementary weblinks


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