摘要:
本文采用第一性原理方法,分析了bct-C4碳材料的力学性质,尤其是抗压强度性质,并在研究中分析了在压缩过程中bct-C4碳的键长随压缩应变的变化规律.计算结果表明,bct-C4碳材料不仅具有优秀的弹性性质和硬度性质,也具有优秀的强度特性,其沿[100]晶向的抗压强度高于金刚石6.9%.本文的工作表明,bct-C4碳是一种高强度的碳同素异形体,可以用于压缩包括金刚石在内的各种物质,并可用于研究物质在高压下的结构变化以及力、电学等性质.同时,作为一范例,本文研究同样可以为寻找力学性质超越金刚石的物质提供参照.
Abstract:
bct-C4 carbon allotrope has been attracted great interest because its excellent mechanical properties.In this paper,we study the elastic properties and the strength properties of bct-C4 carbon by first-principles method.Our results show that bct-C4 presents a super uniaxial compressive strength of 524.3GPa,which is 6.9%more than the corresponding value of diamond.The high compressive strength originates from the high compressive rate of chemical bond deviating from compressive direction.Our work suggests that bct -C4 carbon can be widely used in the area of high pressure research.
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