论文标题
潜在的超智碳同素同形：T5碳
A potential superhard carbon allotrope: T5-carbon
论文作者
论文摘要
通过使用第一原理计算，可以预测一种新型稳定的碳同质量。通过用碳四面体代替钻石原始细胞中的两个原子之一获得这种同素，因此它在一个原始细胞中包含五个原子，称为T5-碳。在结构，热，振动和能量计算中检查T5碳的稳定性。电子，热和机械性能的计算表明，T5碳是一个半导体，间接带隙为3.18 eV，并且晶状体导热率为409 w/mk。更重要的是，T5-碳的Vickers硬度为76.5 GPA，比钻石低，但比T-碳和立方体硝酸盐的Vicker硬度更大，证实了T5-碳的超胸性能，这表明其在机械设备中的广泛应用。
A novel stable carbon allotrope is predicted by using first-principles calculations. This allotrope is obtained by replacing one of the two atoms in the primitive cell of diamond with a carbon tetrahedron, thus it contains five atoms in one primitive cell, termed T5-carbon. The stabilities of T5-carbon are checked in structural, thermal, vibrational and energy calculations. The calculations on electronic, thermal, and mechanical properties reveal that T5-carbon is a semiconductor with an indirect band gap of 3.18 eV, and has a lattice thermal conductivity of 409 W/mK. More importantly, the Vickers hardness of T5-carbon is 76.5 GPa which is lower than that of diamond but larger than those of T-carbon and cubic boron nitride, confirming the superhard properties of T5-carbon, suggesting its wide applications in mechanical devices.
