Liquid carbon:
structure near the freezing line
J. Phys.: Condens. Matter 17 S3619-S3624
Luca M Ghiringhelli, Jan H Los, Evert Jan Meijer, A Fasolino1, and Daan
Frenkel
Abstract.
We present a detailed analysis of the structure of liquid carbon near
the freezing line. The results are obtained by molecular simulation
using a recently developed state-of-the-art bond order potential. We
find that along the melting line the liquid is predominantly threefold
coordinated up to pressures far beyond the liquid–graphite–diamond
triple point. We find no sign of a first-order liquid–liquid phase
transition when, at 10 500 K and ~300 GPa, the local structure of the
liquid along the melting line changes dominant coordination from three-
to fourfold.