Journal of the Physical Society of Japan· 2026Q2
Pressure Evolution of Atomic Volume Systematics in Transition Metals
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- Q2SCImago
- 2026year
Short summary
Transition metals exhibit a cubic-like atomic volume trend under extreme compression (up to 400 GPa), deviating from the typical parabolic behavior seen at ambient pressures.
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Key points
- Atomic volume in transition metals follows a parabolic trend with atomic number at ambient pressure.
- Under extreme compression (up to 400 GPa), this trend transforms into a cubic-like behavior.
- The change is linked to the increased compressibility of bcc transition metals.
- Density functional theory was used to model these high-pressure effects.
AI-generated from the title and abstract; the full text is not read.
Abstract
We investigated the evolution of the well-known parabolic dependence of atomic volume on atomic number in transition metals under extreme compression at pressures up to 400 GPa using density functional theory calculations. Our results reveal that the ambient-pressure parabolic trend transforms into a characteristic cubic-like behavior at high pressures. This evolution is attributed to the higher compressibility of bcc transition metals associated with comparatively large increases in the total energy. The present findings are discussed in relation to previous experimental observations and first-principles calculations.
The authors' abstract, as published at the source. Journal of the Physical Society of Japan, 2026 · DOI ↗
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