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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.

Through millennia humans exploited the natural property of metals to get stronger or hardened when mechanically deformed. Ultimately rooted in the motion of dislocations, mechanisms of metal hardening remained in the crosshairs of physical metallurgists for over a century. Here, we performed atomistic simulations at the limits of supercomputing, which are sufficiently large to be statistically representative of macroscopic crystal plasticity yet fully resolved to examine the origins of metal hardening at its most fundamental level of atomic motion. We demonstrate that the notorious staged (inflection) hardening of metals is a direct consequence of crystal rotation under uniaxial straining. At variance with widely divergent and contradictory views in the literature, we observe that basic mechanisms of dislocation behavior are the same across all stages of metal hardening., Comment: 50 pages, 7 figures

Along with high strength, plasticity is what makes metals so widely usable in our material world. Both strength and plasticity properties of a metal are defined by the motion of dislocations - line defects in the crystal lattice that divide areas of atomic planes displaced relative to each other by an interatomic distance. Here we present first fully dynamic atomistic simulations of single crystal plasticity in metal tantalum predicting that above certain maximum rate of straining - the ultimate limit - the dislocations can no longer relieve mechanical loads and another mechanism, twinning, comes into play and takes over as the dominant mode of dynamic response. At straining rates below the ultimate limit, the metal attains a path-independent stationary state of plastic flow in which both flow stress and dislocation density remain constant indefinitely for as long as the straining conditions remain unchanged. In this distinct state tantalum flows like a viscous fluid while still remaining a strong and stiff metal., Comment: 11 pages, 4 figures