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Beryllium (Be) is an important material with wide applications ranging fromaerospace components to X-ray equipments. Yet a precise understanding of itsphase diagram remains elusive. We have investigated the phase stability of Beusing a recently developed hybrid free energy computation method that accountsfor anharmonic effects by invoking phonon quasiparticles. We find that the hcpto bcc transition occurs near the melting curve at 0<P<11 GPa with a positiveClapeyron slope of 41 K/GPa. The bcc phase exists in a narrow temperature rangethat shrinks with increasing pressure, explaining the difficulty in observingthis phase experimentally. This work also demonstrates the validity of thistheoretical framework based on phonon quasiparticle to study structuralstability and phase transitions in strongly anharmonic materials.

Pre-melting hcp to bcc Transition in Beryllium