Liquid-Liquid Phase Transition in Elemental Carbon: A First-Principles Investigation

Abstract

It has been recently suggested that elemental carbon may be a promising candidate to exhibit a liquid-liquid phase transition (LLPT). We report the results of first-principles molecular dynamics simulations showing no evidence of LLPT in carbon, in the same temperature and pressure range where such a transition was found using empirical calculations. Our simulations indicate a continuous evolution from a primarily $sp$-bonded liquid to an $s{p}^2$-like and an $s{p}^3$-like fluid, as a function of pressure, above the graphite melting line. The discrepancy between quantum and classical simulations is attributed to the inability of empirical potentials to describe complex electronic effects in condensed carbon phases.