Using classical molecular dynamics with a more reliable reactive LCBOPII potential, we have performed a detailed study on the direct graphite-to-diamond phase transition. Our results reveal a new so-called “wave-like buckling and slipping” mechanism, which controls the transformation from hexagonal graphite to cubic diamond. Based on this mechanism, we have explained how polycrystalline cubic diamond is converted from hexagonal graphite, and demonstrated that the initial interlayer distance of compressed hexagonal graphite play a key role to determine the grain size of cubic diamond. These results can broaden our understanding of the high pressure graphite-to-diamond phase transition.
A free-standing sulfur/nitrogen-doped carbon nanotube (S/N-CNT) composite prepared via a simple solution method was first studied as a cathode material for lithium/sulfur batteries. By taking advantage of the self-weaving behavior of N-CNT, binders and current collectors are rendered unnecessary in the cathode, thereby simplifying its manufacturing and increasing the sulfur weight ratio in the electrode. Transmission electronic microscopy showed the formation of a highly developed core-shell tubular structure consisting of S/N-CNT composite with uniform sulfur coating on the surface of N-CNT. As a core in the composite, the N-CNT with N functionalization provides a highly conductive and mechanically flexible framework, enhancing the electronic conductivity and consequently the rate capability of the material.
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