#7798. Effect of the projector augmented wave potentials on the simulation of thermodynamic properties of vanadium

September 2026publication date
Proposal available till 27-05-2025
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Journal’s subject area:
Nuclear Energy and Engineering;
Nuclear and High Energy Physics;
Electrical and Electronic Engineering;
Atomic and Molecular Physics, and Optics;
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Abstract:
We report significant differences in high-pressure properties of vanadium at zero temperature and finite temperature when different projector augmented wave (PAW) potentials are used in simulations based on density functional theory. When a PAW potential with only five electrons taken as valence electrons is used, the cold pressures in the high-pressure region are seriously underestimated, and an abnormality occurs in the melting curve of vanadium at about 400 GPa.
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