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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sp~3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.
In order to explore the new high-strength materials, the first-principle method was used to study the crystal structure, electronic properties and mechanical properties of hcp-C3 carbon ring materials.Comparison of the structure calculations and electronic properties showed that based on the special molecular structure, In which the deformed sp ~ 3 hybrid forms, which makes the mechanical properties of the hcp-C3 carbon ring structure have obvious direction dependence.The mechanical property calculation shows that along the [0001] crystal orientation, the carbon ring structure’s elasticity The modulus reaches 1033 GPa, the tensile strength reaches 124.17 GPa, the compressive strength reaches 381.83 GPa, and the compressive strength in the [2110] direction reaches 458.34 GPa, which shows the excellent mechanical properties of the hcp-C3 carbon ring material. hcp-C3 carbon ring material can be used as a new type of high-strength materials.