Graphite to Diamond: Origin for Kinetics Selectivity.
Under mild static compression (15 GPa), graphite preferentially turns into hexagonal diamond, not cubic diamond, the selectivity of which is against thermodynamics. Here we, via novel potential energy surface global exploration, report seven types low energy intermediate structures at the atomic level that are key to the kinetics of graphite to diamond solid phase transition. On the basis of quantitative kinetics data, we show that hexagonal diamond has a facile initial nucleation mechanism inside graphite matrix and faster propagation kinetics owing to the presence of three coherent graphite/hexagonal diamond interfaces, forming coherent nuclei in graphite matrix. By contrast, for the lack of coherent nucleus core, the growth of cubic diamond is at least 40 times slower and its growth is inevitably mixing with that of hexagonal diamond.
Collaborative Innovation Center of Chemistry for Energy Material, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Key Laboratory of Computational Physical Science, Department of Chemistry, Fudan University , Shanghai 200433, China.|Key Laboratory for Microstructures, School of Materials Science and Engineering, Shanghai University , Shanghai 200072, China.
Yao-Ping
YP
Xie
Collaborative Innovation Center of Chemistry for Energy Material, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Key Laboratory of Computational Physical Science, Department of Chemistry, Fudan University , Shanghai 200433, China.
Xiao-Jie
XJ
Zhang
Collaborative Innovation Center of Chemistry for Energy Material, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Key Laboratory of Computational Physical Science, Department of Chemistry, Fudan University , Shanghai 200433, China.
Zhi-Pan
0000-0002-2906-5217
ZP
Liu