Direct transfer-adsorption: The new molecular dynamics transition mechanism of nano-diamond preparation by laser shock processing

Laser shock processing induced structural transformation in graphite cluster of about 3 nm 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 4300 K and a pressure higher than 15 GPa, 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.