摘要: |
通过粒子群优化算法和密度泛函计算,证明了空间群为PMMA的正交晶系的碳同素异形体o-C8是稳定的超硬相. 声子谱计算表明,o-C8碳相是动力学稳定的;体积压缩计算表明,它是体模量为298.6 GPa的高度不可压缩材料. o-C8相是一种新型的密度为2.993 g/cm3、维氏硬度为67.0 GPa的低密度超硬材料. |
关键词: 碳,硬度,稳定性,结构 |
DOI:10.1063/1674-0068/cjcp1809211 |
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o-C8 Carbon: a New Allotrope of Superhard Carbon |
Jun-ru Kou1,2, Ai-hua Cao1,2, Song-li Liu1,2, Li-hua Gan*1,2
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1.School of Chemistry and Chemical Engineering, Southwest University, Chongqing 400715, China;2.College of Materials Science and Engineering, Yangtze Normal University, Chongqing 408100, China
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Abstract: |
An orthonormal crystal of carbon with PMMA space group (o-C8) was found to be a stable superhard carbon allotrope by particle swarm optimization algorithm and density functional calculations. The phonon spectrum calculations demonstrate that the o-C8 carbon phase is dynamically stable. The volume compression calculations show that it is highly incompressible, with bulk modulus of 298.6 GPa. The calculations demonstrate that it is a low-density superhard material with density of 2.993 g/cm3 and Vickers hardness of 82.4 GPa. |
Key words: Carbon, Hardness, Stability, Structures |
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