Evidence of a medium-range ordered phase and mechanical instabilities in strontium under high pressure

We provided the first theoretical evidence for a medium-range ordered phase in high pressure strontium from the first-principles calculations. At the absolute zero temperature, the enthalpy–pressure relation shows that the bcc and hcp are energetically more favorable than the other experimentally observed phases between 24 and 27 GPa. In the present work, we concentrate on the bcc phase because we found a link to a medium-range ordered phase. Our results reveal that the bcc phonon dispersion at the N and H points starts softening at around 24.1 GPa. The ab initio molecular dynamics at 300 K and 27 GPa showed that the bcc is quickly transformed into a lower energy structure with R3c symmetry and distorted basis. The simulated diffraction patterns showed that the R3c structure has only a single major peak at low angle. The R3c peak locates near the first peak of the bcc structure. This is the evidence of the so-called medium-range ordered phase. This structure is a strong candidate for the unsolved S-phase reported by experiments.

► We have predicted the structure solution for the so-called S-phase for Sr.
► The bcc phase has a link to a medium-range ordered phase in Sr.
► The bcc phase quickly transformed into a lower energy structure with R3c symmetry.
► Origin of host–guest structure at high pressure is explained.