Xie Lu, Wang Tianhua, He Chenwei, Sun Zhihui, Peng Qing
School of Mechanical Engineering, University of Science and Technology Beijing, Beijing 100083, China.
Reactor Engineering and safety research center, China nuclear power technology research institute Co., Ltd., Shenzhen 518031, China.
Nanomaterials (Basel). 2019 Jul 21;9(7):1044. doi: 10.3390/nano9071044.
Boron nitride honeycomb structure is a new three-dimensional material similar to carbon honeycomb, which has attracted a great deal of attention due to its special structure and properties. In this paper, the tensile mechanical properties of boron nitride honeycomb structures in the zigzag, armchair and axial directions are studied at room temperature by using molecular dynamics simulations. Effects of temperature and strain rate on mechanical properties are also discussed. According to the observed tensile mechanical properties, the piezoelectric effect in the zigzag direction was analyzed for boron nitride honeycomb structures. The obtained results showed that the failure strains of boron nitride honeycomb structures under tensile loading were up to 0.83, 0.78 and 0.55 in the armchair, zigzag and axial directions, respectively, at room temperature. These findings indicated that boron nitride honeycomb structures have excellent ductility at room temperature. Moreover, temperature had a significant effect on the mechanical and tensile mechanical properties of boron nitride honeycomb structures, which can be improved by lowering the temperature within a certain range. In addition, strain rate affected the maximum tensile strength and failure strain of boron nitride honeycomb structures. Furthermore, due to the unique polarization of boron nitride honeycomb structures, they possessed an excellent piezoelectric effect. The piezoelectric coefficient e obtained from molecular dynamics was 0.702 C / m 2 , which was lower than that of the monolayer boron nitride honeycomb structures, e = 0.79 C / m 2 . Such excellent piezoelectric properties and failure strain detected in boron nitride honeycomb structures suggest a broad prospect for the application of these new materials in novel nanodevices with ultrahigh tensile mechanical properties and ultralight-weight materials.
氮化硼蜂窝结构是一种类似于碳蜂窝的新型三维材料，因其特殊的结构和性能而备受关注。本文采用分子动力学模拟研究了室温下氮化硼蜂窝结构在之字形、扶手椅形和轴向方向上的拉伸力学性能。还讨论了温度和应变速率对力学性能的影响。根据观察到的拉伸力学性能，分析了氮化硼蜂窝结构在之字形方向上的压电效应。结果表明，室温下氮化硼蜂窝结构在拉伸载荷下的失效应变在扶手椅形、之字形和轴向方向上分别高达0.83、0.78和0.55。这些发现表明氮化硼蜂窝结构在室温下具有优异的延展性。此外，温度对氮化硼蜂窝结构的力学和拉伸力学性能有显著影响，在一定范围内降低温度可改善这些性能。此外，应变速率影响氮化硼蜂窝结构的最大拉伸强度和失效应变。此外，由于氮化硼蜂窝结构独特的极化作用，它们具有优异的压电效应。从分子动力学获得的压电系数e为0.702 C/m²，低于单层氮化硼蜂窝结构的压电系数e = 0.79 C/m²。在氮化硼蜂窝结构中检测到的如此优异的压电性能和失效应变表明，这些新材料在具有超高拉伸力学性能的新型纳米器件和超轻材料中的应用前景广阔。
