Design of a Series of Metallic BxNx+1 with Tunable Mechanical Properties
Design of a Series of Metallic BxNx+1 with Tunable Mechanical Properties
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一系列具有可调机械性能的金属 BxNx 1 的设计
DOI：
10.1021/acs.jpclett.1c00040
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发表时间：
2021
影响因子：
5.7
通讯作者：
Tian Yongjun
中科院分区：
文献类型：
--
作者：
Li Baozhong;Luo Kun;Chen Junyun;Xie Chenlong;Gao Yufei;Zhu Li;Huang Quan;Ma Mengdong;Zhang Yang;Zhao Zhisheng;He Julong;Tian Yongjun
这里构建了一系列 sp2–sp3BxNx+1(x= 1, 2, 3, 4, 5, 6) 结构。这些结构可以看作是通过单个 N-N 键连接的类金刚石 BN 块。弹性常数和声子色散曲线证实所有提出的结构在机械和动态上都是稳定的。这些结构都具有源自sp2杂化N原子和相邻sp3杂化B和N原子形成的导电通道的金属性。这些结构表现出可调节的机械性能，随着 sp2/sp3 比率的定期变化。随着类金刚石BN块数量的增加，理论维氏硬度增加，延展性降低，逐渐接近c-BN。此外，环境压力和 50 GPa 下的凸包表明高压有利于这些 B-N 相的合成。还计算了这些结构的模拟 X 射线衍射图，为进一步的实验提供更多信息。
Here a series of sp2–sp3BxNx+1(x= 1, 2, 3, 4, 5, 6) structures was constructed. These structures can be viewed as diamond-like BN blocks connected by single N–N bonds. Elastic constants and phonon dispersion curves confirm that all of the proposed structures are mechanically and dynamically stable. These structures all possess metallicity originating from the conductive channels formed by sp2-hybridized N atoms and adjacent sp3-hybridized B and N atoms. These structures exhibit tunable mechanical properties with a regular change in the sp2/sp3ratio. The theoretical Vickers hardness increases and the ductility decreases as the number of diamond-like BN blocks increases, gradually approaching those ofc-BN. Moreover, the convex hull at ambient pressure and 50 GPa indicates that high pressure is beneficial in the synthesis of these B–N phases. The simulated X-ray diffraction patterns of these structures were also calculated to provide more information for further experiments.