Phase stability of diamond nanocrystals upon pulsed-laser-induced liquid-solid interfacial reaction: Experiments and ab initio calculations

To clarify different phase formations of diamond nanocrystals upon pulsed-laser-induced liquid-solid interfacial reaction (PLIIR), we preformed the first-principles investigation of the total energy of cubic and hexagonal diamond. Interestingly, by a comparison of the structure stabilities of cubic and hexagonal diamond, we found that both cubic and hexagonal structures could form, simultaneously or one by one, upon those processes like as far-from equilibrium growth processes, such as PLIIR, due to the relatively small different of total energies and similar crystalline structures. Eventually, these calculations were in good agreement with the experimental results.