Transition in Beryllium by First-Principles Phonon Quasiparticle Approach

<p style="margin: 0px; text-align: justify; line-height: normal; text-justify: inter-ideograph;"><span style="color:black; font-family:times new roman,serif; font-size:12pt; margin:0px">Beryllium (Be) is an important material with wide applications ranging from aerospace components to x-ray ray equipment. Yet a precise understanding of its phase diagram under extreme conditions remains elusive. We have investigated the phase stability of Be using a recently developed hybrid free energy computation method that accounts for anharmonic effects by invoking phonon quasiparticles. We find that the hcp → bcc transition occurs near the melting curve at 0 < P < 11 GPa with a positive Clapeyron slope of 41(4) K/GPa, which is more consistent with recent experimental measurements. This work also demonstrates the validity of this theoretical framework based on the phonon quasiparticle to study the structural stability and phase transitions in strongly anharmonic materials.</span></p>