【摘 要】
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A monoclinic BC3 phase(denoted M-BC3)has been predicted using first principles calculations.The M-BC3 structure is formed by alternately stacking sequences
【机 构】
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StateKeyLaboratoryofMetastableMaterialsScienceandTechnology,YanshanUniversity,Qinhuangdao066004,Hebe
【出 处】
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第八届国际分子模拟与信息技术应用学术会议
论文部分内容阅读
A monoclinic BC3 phase(denoted M-BC3)has been predicted using first principles calculations.The M-BC3 structure is formed by alternately stacking sequences of metallic BC-layers and insulating C atom layers,thus,the structure exhibits two-dimensional conductivity.Its stability has been confirmed by our calculations of the total energy,elastic constants,and phonon frequencies.The pressure of phase transition from graphite-like BC3 to M-BC3 is calculated to be 9.3 GPa,and the theoretical Vickers hardness of M-BC3 is 43.8 GPa,this value indicates that the compound is a potentially superhard material.By comparing Raman spectral calculations of M-BC3 and previously proposed structures with the experimental data,we speculate that the experimentally synthesized BC3 crystal may simultaneously contain M-BC3 and Pmma-b phases.
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