Tang Xiao, Hao Jian, Li Yinwei
School of Physics and Electronic Engineering, Jiangsu Normal University, Xuzhou 221116, China.
Phys Chem Chem Phys. 2015 Nov 7;17(41):27821-5. doi: 10.1039/c5cp04832j.
Using first-principles calculations, we have investigated the structural, electronic, dynamical and mechanical properties of a recently synthesized Pnnm-CN. Phonon dispersion and elastic constant calculations were carried out to demonstrate the dynamical and mechanical stabilities of the Pnnm structure of CN at ambient pressure. The electronic band structure suggests that Pnnm-CN is an insulator with an indirect band gap of about 3.7 eV. First-principles strain-stress relationships at large strains were also simulated to examine the structural and mechanical properties of Pnnm-CN. The established ideal tensile strength of ∼41 GPa in the 〈100〉 direction suggests that CN is a potential superhard material. The present results provide deep insights for understanding the mechanical properties of CN and thus are helpful to explore the potential industrial applications of CN.
通过第一性原理计算，我们研究了最近合成的Pnnm-CN的结构、电子、动力学和力学性质。进行了声子色散和弹性常数计算，以证明在常压下CN的Pnnm结构的动力学和力学稳定性。电子能带结构表明，Pnnm-CN是一种绝缘体，间接带隙约为3.7 eV。还模拟了大应变下的第一性原理应变-应力关系，以研究Pnnm-CN的结构和力学性质。在〈100〉方向上建立的约41 GPa的理想拉伸强度表明，CN是一种潜在的超硬材料。目前的结果为理解CN的力学性质提供了深刻见解，因此有助于探索CN的潜在工业应用。
