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新型超硬正交BN同素异形体的第一性原理研究 被引量：2

First-principles Study of a Novel Superhard Orthorhombic BN Allotrope
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摘要 应用第一性原理计算,提出一种具有正交结构的BN化合物(O-BN),空间群为Pbam.计算结果表明:O-BN具有较强的抗压缩性和较大的体弹模量(397.38 GPa),其理论硬度值可达到65.10 GPa.同时,与先前理论提出的BN同素异形体相比,O-BN的能量更为稳定.理想拉伸强度计算进一步表明O-BN是一种潜在的超硬材料.我们的研究结果为实验上合成BN化合物起到了重要的理论指导作用. A novel superhard orthorhombic allotrope of boron nitride （O-BN） with the space group of Pbam has been predicted using first-principles calculations. Our results revealed that O-BN simultaneously posses incompressible with a high bulk modulus of 397.38 GPa, and superhard properties with a high Vickers hardness of 65.10 GPa. Furthermore, the ideal strength calculations indicate that O-BN is a potential superhard material. Our results play an important theoretical role in guiding the experimental synthesis of BN compounds.
作者 张淼
机构地区 北华大学物理学院 吉林大学超硬材料国家重点实验室
出处 《吉林化工学院学报》 CAS 2014年第11期90-93,共4页 Journal of Jilin Institute of Chemical Technology
关键词 超硬材料 氮化硼 硬度 晶体结构 superhar materials boron nitride hardness crystal structure
分类号 O469 [理学—凝聚态物理]
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参考文献22

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同被引文献29

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吉林化工学院学报
2014年 第11期

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