Extreme Metastability of Diamond and its Transformation to BC8 Post-Diamond Phase of Carbon

Abstract

Diamond possesses exceptional physical properties due to its remarkably strong carbon-carbon bonding, leading to significant resilience to structural transformations at very high pressures and temperatures. Despite several experimental attempts, synthesis and recovery of the theoretically predicted post-diamond BC8 phase remains elusive. Through quantum accurate, multi-million atom molecular dynamics (MD) simulations, we have uncovered the extreme metastability of diamond at very high pressures, significantly exceeding its range of thermodynamic stability. We predict the post-diamond BC8 phase to be experimentally accessible only within a narrow high pressure-temperature region of the carbon phase diagram. The diamond to BC8 transformation proceeds through pre-melting followed by BC8 nucleation and growth in the metastable carbon liquid. We propose a double-shock compression pathway to achieve BC8 synthesis, which is currently being explored in theory-inspired experiments at the National Ignition Facility.