Open AccessFY05 LDRD Final Report Chemical Dynamics At Interfaces
Author(s) -
Eric Schwegler,
Tadashi Ogitsu,
Stanimir Bonev,
Alfredo A. Correa,
B Militzer,
Giulia Galli
Publication year - 2006
Language(s) - English
Resource type - Reports
DOI - 10.2172/900465
Subject(s) - uranus , phase diagram , diamond , phase boundary , melting point , carbon fibers , triple point , materials science , neptune , condensed matter physics , chemical physics , phase (matter) , thermodynamics , physics , planet , astrophysics , quantum mechanics , composite material , composite number
At high pressure and temperature, the phase diagram of elemental carbon is poorly known. We present predictions of diamond and BC8 melting lines and their phase boundary in the solid phase, as obtained from first principles calculations. Maxima are found in both melting lines, with a triple point located at {approx} 850 GPa and {approx} 7400 K. Our results show that hot, compressed diamond is a semiconductor which undergoes metalization upon melting. In contrast, in the stability range of BC8, an insulator to metal transition is likely to occur in the solid phase. Close to the diamond/ and BC8/liquid boundaries, molten carbon is a low-coordinated metal retaining some covalent character in its bonding up to extreme pressures. Our results provide constraints on the carbon equation of state, which is of critical importance for devising models of Neptune, Uranus and white dwarf stars, as well as of extra-solar carbon-rich planets