Pre-melting hcp to bcc Transition in Beryllium

Abstract

Beryllium (Be) is an important material with wide applications ranging from aerospace components to X-ray equipments. Yet a precise understanding of its phase diagram 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 to bcc transition occurs near the melting curve at 0<P<11 GPa with a positive Clapeyron slope of 41 K/GPa. The bcc phase exists in a narrow temperature range that shrinks with increasing pressure, explaining the difficulty in observing this phase experimentally. This work also demonstrates the validity of this theoretical framework based on phonon quasiparticle to study structural stability and phase transitions in strongly anharmonic materials.

5 pages, 4 figures

References in corpus (2)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Phonon Quasi-Particles and Anharmonic Free Energy in Complex Systems

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