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We review recent developments in the modelling of the phase diagram and the kinetics of crystallization of carbon. In particular, we show that a particular class of bond-order potentials (the so-called LCBOP models) account well for many of the known structural and thermodynamic properties of carbon at high pressures and temperatures. We discuss the LCBOP models in some detail. In addition, we briefly review the ``history of experimental and theoretical studies of the phase behaviour of carbon. Using a well-tested version of the LCBOP model (viz. LCBOPI+) we address some of the more controversial hypotheses concerning the phase behaviour of carbon, in particular: the suggestion that liquid carbon can exist in two phases separated by a first-order phase transition and the conjecture that diamonds could have formed by homogeneous nucleation in Uranus and Neptune.
The phase stability and equilibria of carbon dioxide is investigated from 125 -- 325K and 1 -- 10,000 atm using extensive molecular dynamics (MD) simulations and the Two-Phase Thermodynamics (2PT) method. We devise a direct approach for calculating p
Understanding how the arrangement of atoms and their interactions determine material behavior has been the dominant paradigm in materials science. A complementary approach is studying the organizational structure of networks of materials, defined on
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Core-shell nanorods (NRs) with InGaN/GaN quantum wells (QWs) are promising for monolithic white light-emitting diodes and multicolor displays. Such applications, however, are still a challenge because intensity of red band is too weak as compared wit
Solar energy is anticipated to be the most viable source of sustainable green energy. Perovskites have gained significant research attention in recent years as a solar energy harvesting material due to their desirable photovoltaic enabling properties