HIGH pressure structural investigations of zirconium using LMTO method

Abstract

The structural energy differences have been calculated for zirconium as a function of pressure at zero temperature using the Andersen force theorem and the linear muffin tin orbital method. The structures included are the following: a (hcp), the room temperature room pressure phase, ω- a three atom simple hexagonal, bcc and fcc. Our calculations show that the bcc structure would become energetically most favourable above 11 GPa. This results is in agreement with well known correlation between the crystal structure and the d-electron population in transition metals at normal volume. The diamond anvil cell based high pressure x-ray diffraction experiments are in progress to verify this result.