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Semi-Empirical Modeling Of Liquid Carbon's Containerless Solidification, Philip Chrostoski

Dissertations

Elemental carbon has important structural diversity, ranging from nanotubes through graphite to diamond. Previous studies of micron-size core/rim carbon spheres extracted from primitive meteorites suggest they formed around such stars via the solidification of condensed carbon-vapor droplets, followed by gas-to-solid carbon coating to form the graphite rims. Similar core/rim particles result from the slow cooling of carbon vapor in the lab. The long-range carbon bond-order potential was used to computationally study liquid-like carbon in (1.8 g/𝐜𝐦𝟑) periodic boundary (tiled-cube supercell) and containerless (isolated cluster) settings. Relaxations via conjugate-gradient and simulatedannealing nucleation and growth simulations using molecular dynamics were done to …