First-principles data for solid solution niobium-tantalum-vanadium alloys with body-centred-cubic structures

Title	First-principles data for solid solution niobium-tantalum-vanadium alloys with body-centred-cubic structures
Authors	Massimiliano Lupo Pasini, German Samolyuk, Markus Eisenbach, Jong Youl Choi, Junqi Yin, Ying Yang
Magazine	Scientific Data
Date	08/22/2024
DOI	10.1038/s41597-024-03720-3
Introduction	This study presents open-source datasets resulting from density functional theory (DFT) calculations of ground-state properties of refractory solid solution binary and ternary alloys, including niobium-tantalum (NbTa), niobium-vanadium (NbV), tantalum-vanadium (TaV), and niobium-tantalum-vanadium (NbTaV), all in body-centred-cubic (BCC) structures with 128 Bravais lattice sites. Utilising the Vienna Ab-Initio Simulation Package, DFT simulations were conducted for 3,100 randomised atomic configurations over 31 chemical compositions for each binary alloy and 10,500 configurations over 105 compositions for the ternary alloy. Each configuration underwent geometry optimisation, with detailed data collected for each optimisation step.
Quote	Massimiliano Lupo Pasini, German Samolyuk and Markus Eisenbach et al. First-principles data for solid solution niobium-tantalum-vanadium alloys with body-centred-cubic structures. Sci Data. 2024. Vol. 11. DOI: 10.1038/s41597-024-03720-3
Element	Niobium (Nb) , Tantalum (Ta) , Vanadium (V)
Materials	Metals and Alloys
Industry	Research & Laboratory