Repulsion-Induced Order Formation in Graphite-Diamondlike Transition of Boron Nitride: A Molecular Dynamics Study

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  • Koga Hiroaki
    Department of Materials Engineering, Graduate School of Engineering, The University of Tokyo CREST, Japan Science and Technology Corporation
  • Nakamura Yoshimichi
    Department of Materials Engineering, Graduate School of Engineering, The University of Tokyo CREST, Japan Science and Technology Corporation
  • Watanabe Satoshi
    Department of Materials Engineering, Graduate School of Engineering, The University of Tokyo CREST, Japan Science and Technology Corporation

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Repulsion-induced order formation is shown to be crucial to the occurrence of the transition from rhombohedral boron nitride (rBN) to cubic boron nitride (cBN), by performing molecular dynamics simulations. Due to the repulsion among B (N), a face-centered-cubic (fcc) lattice of B (N) is formed under compression. This restores the stacking sequence of basal planes, which is disordered during the compression. The fcc lattice directly becomes the fcc lattice of cBN. These results imply the possibility of controlling the transition by controlling the repulsion.

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