Z-BN：一种新型超硬氮化硼相。

Z-BN: a novel superhard boron nitride phase.

机构信息

Laboratory for Quantum Engineering and Micro-Nano Energy Technology, Xiangtan University, Xiangtan 411105, China.

出版信息

Phys Chem Chem Phys. 2012 Aug 21;14(31):10967-71. doi: 10.1039/c2cp41368j. Epub 2012 Jul 10.

Abstract

A superhard boron nitride phase dubbed as Z-BN is proposed as a possible intermediate phase between h-BN and zinc blende BN (c-BN), and investigated using first-principles calculations within the framework of density functional theory. Although the structure of Z-BN is similar to that of bct-BN containing four-eight BN rings, it is more energetically favorable than bct-BN. Our study reveals that Z-BN, with a considerable structural stability and high density comparable to c-BN, is a transparent insulator with an indirect band gap of about 5.27 eV. Amazingly, its Vickers hardness is 55.88 GPa which is comparable to that of c-BN. This new BN phase may be produced in experiments through cold compressing AB stacking h-BN due to its low transition pressure point of 3.3 GPa.

摘要

一种名为 Z-BN 的超硬氮化硼相被提出作为六方氮化硼（h-BN）和闪锌矿氮化硼（c-BN）之间的可能中间相，并使用密度泛函理论框架内的第一性原理计算进行了研究。虽然 Z-BN 的结构与包含四到八个 BN 环的 bct-BN 相似，但它比 bct-BN 更具能量优势。我们的研究表明，Z-BN 具有相当的结构稳定性和高密度，类似于 c-BN，是一种具有约 5.27 eV 间接带隙的透明绝缘体。令人惊讶的是，它的维氏硬度为 55.88 GPa，与 c-BN 相当。由于其低的相变压力点 3.3 GPa，这种新的 BN 相可能通过冷压缩 AB 堆叠的 h-BN 在实验中产生。