Abstract
Laser shock processing induced structural transformation in graphite cluster of about 3nm diameter is simulated through molecular dynamics simulations. The Brenner potential is utilized to characterize short-range order while Lennard-Jones potential for long-range order. The effect of high-energy laser shock on graphite was simulated with corresponding temperature and pressure load applied to the graphite cluster. The graphite cluster was found to transform into nano-diamond, crystal structures and amorphous carbon after heating–pressing and annealing–decompression by analyzing pair distribution function g(r) and atomic snapshots process. An interesting mechanism ‘direct transfer-adsorption’ for promoting peripheral carbon atoms of the graphite cluster into the inner layer and transforming bonds from sp2-type to sp3-type within the inner carbon atoms is investigated. The ‘direct transfer-adsorption’ mechanism, which prevails under the conditions of a temperature higher than 4300K and a pressure higher than 15GPa, is at fast cooling rates and high densities. And the ‘direct transfer-adsorption’ mechanism plays a key role in the conversion from graphite to diamond.
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