Pressure Evolution of Atomic Volume Systematics in Transition Metals

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.