摘要:
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.
Abstract:
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 sp~3 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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