4.6 Article

Polycrystalline boron nitride constructed from hexagonal boron nitride

期刊

RSC ADVANCES
卷 4, 期 73, 页码 38589-38593

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ROYAL SOC CHEMISTRY
DOI: 10.1039/c4ra05485g

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资金

  1. National Natural Science Foundation of China [11174242, 11204265, 11404278]
  2. Natural Science Foundation of Jiangsu Province [BK2012248]
  3. fund of Key Laboratory for Advanced Technology in Environmental Protection of Jiangsu Province [AE201021]

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Two classes of structural families of boron nitride allotropes (named as X-BNs and L-BNs) are proposed to shed light on the polycrystalline structure of high pressure h-BN. We find that the previously proposed pct-BN and Z-BN belong to our currently proposed family (L-BNs). X-BNs are much more stable at zero pressure and more energetically favorable than L-BN and w-BN. X-BNs can be viewed as a mixture of w-BN and c-BN. Surprisingly, the transition from h-BN to X-BNs can occur simply through sliding and buckling of BN sheets. The calculated bulk modulus and densities of X-BNs match well with the experimental data. Our calculations predict that X-BNs are transparent wide band-gap insulators.

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