Abstract
X rays from the Cornell High Energy Synchrotron Source were used to study the crystal structure of over a pressure range of 0 to 35 GPa at ambient temperature. Before loading, both the hexagonal and the hexagonal phases were present. At modest pressure, the structure transforms completely into the structure. A two-parameter Birch equation was fitted to the data to determine the equation of state (EOS) of the structure, which is compared with a theoretical equation of state produced by our total-energy calculations in the framework of the local-density approximation. The experimental EOS was then used to determine the change in Gibb’s free energy as a function of pressure for to 35 GPa at ambient temperature. The likelihood of a phase transition to a cubic structure at 35 GPa (as calculated by theory) based on observed optical changes is discussed.
- Received 16 December 1997
DOI:https://doi.org/10.1103/PhysRevB.59.6083
©1999 American Physical Society