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

Area of Science:

• Materials Science
• Computational Materials Science
• Solid-State Physics

Background:

• Refractory alloys like Niobium-Tantalum, Niobium-Vanadium, and Tantalum-Vanadium are crucial for high-temperature applications.
• Understanding the ground-state properties of these alloys is essential for predicting their performance and stability.
• Density functional theory (DFT) is a powerful computational tool for investigating material properties at the atomic level.

Purpose of the Study:

• To provide open-source datasets of DFT calculations for binary (NbTa, NbV, TaV) and ternary (NbTaV) refractory alloys.
• To systematically explore the ground-state properties across the entire compositional range of these alloys.
• To release detailed information on geometry optimization steps for numerous atomic configurations.

Main Methods:

• Utilized the Vienna Ab-Initio Simulation Package (VASP) for first-principles DFT calculations.
• Employed uniform sampling of chemical compositions for binary and ternary alloy systems.
• Generated 100 randomized atomic arrangements for each composition on body-centered-cubic (BCC) lattices.
• Performed geometry optimization for all calculated atomic configurations.

Main Results:

• Generated datasets for 3,100 randomized configurations across 31 compositions for each binary alloy.
• Generated datasets for 10,500 randomized structures across 105 compositions for the ternary alloy.
• The released data includes detailed step-by-step geometry optimization information for every atomic configuration.

Conclusions:

• The open-source datasets facilitate further research into the properties of refractory BCC alloys.
• The comprehensive sampling methodology ensures broad coverage of the compositional and configurational space.
• These datasets serve as a valuable resource for materials scientists and computational physicists.