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中国物理学会期刊

第一性原理研究hcp-C3碳体环材料的力学性质

CSTR: 32037.14.aps.61.043103

First principles study on the structure and mechanical properties of hcp-C3 carbon bulk ring

CSTR: 32037.14.aps.61.043103
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  • 为探索新型高强度材料, 使用第一性原理方法研究了hcp-C3碳体环材料的晶体结构、电子性质与力学性质. 结构计算与电子性质分析表明, 基于特殊的分子结构, 碳体环结构中出现了变形的sp3杂化形式. 这使得hcp-C3碳体环结构中力学特性具有明显的方向依赖性. 力学性质计算表明, 沿着0001晶向, 碳体环结构的弹性模量达到1033 GPa, 抗拉强度达到124.17 GPa, 抗压强度达到381.83 GPa, 沿2110晶向的抗压强度达到了458.34 GPa, 从而显示了hcp-C3碳体环材料优秀的力学性质. hcp-C3碳体环材料可作为新型的高强度材料而使用.

     

    For developing novel high strength materials, we study the crystal structures, electronic properties and mechanical properties of hcp-C3 carbon bulk rings based on the first principles method. Electronic structure analysis shows that the viable sp3 hybridization appears in this carbon allotrope. It caused the mechanical properties of the carbon bulk ring to exhibit strong orientation dependence. Along the 0001 orientation, the carbon bulk ring demonstrates an elastic modulus of 1033 GPa, a Tensile strength of 124.17 GPa, and a compressive strength of 381.83 GPa. Furthermore, along the 2110 orientation, the compressive strength reaches 458.34 GPa, which shows the excellent mechanical properties of hcp-C3 carbon bulk rings.

     

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