论文标题

三重周期性碳覆盖物的机械元结构

Mechanical Metastructures of Triple Periodic Carbon Clathrates

论文作者

Zhu, Jinghui, Xu, Ke, Zhang, Zhisen, Wu, Jianyang

论文摘要

杂质是轻巧的,类似于笼子的,完全SP3的三维(3D)结构,对于IV组的几个宿主元素而言是实验可用的。然而,碳杂质群尚未假设结构。本文中,第一原理计算探索了I型I-C46型II-C34型和型H-C34碳外载体的机械性能。据透露,这些碳杂质在理想的拉伸/剪切强度和临界拉伸/剪切菌株中显示出独特的各向异性模式,其最大的理想拉伸强度是I型I型碳覆盖物的最大理想拉伸强度,在<111>>> <111>的方向上具有优于钻石的理想强度。然而,它在剪切扬尔斯模量中被鉴定出各向同性,就拉伸/剪切的扬尔斯模量而言,它们被分类为I> type-ii> type-ii> type-h碳抗体。有不同的临界负载键配置,可以解释其独特的机械行为。此外,这些碳封闭物是内在间接的半导体,它们的电子特性可以通过机械应变来极大地决定。碳外层物可以可能被用作轻巧的技术在技术上强大的工程跨结构和机电设备。

Clathrates are lightweight, cage-like, fully-sp3 three dimensional (3D) structures that are experimentally-available for several host elements of the IV group. However, carbon clathrates are as yet hypothetical structures. Herein, the mechanical properties of Type-I-C46 Type-II-C34 and Type-H-C34 carbon clathrates are explored by first-principles calculations. It is revealed that those carbon clathrates show distinct anisotropic patterns in ideal tensile/shear strengths and critical tensile/shear strains, with maximum ideal tensile strength of Type-I carbon clathrate that is superior over that of diamond in <111> direction. However, it is identified isotropy in shear Youngs modulus, and in terms of tensile/shear Youngs moduli, they are sorted as Type-I > Type-II > Type-H carbon clathrates. There are distinct critical load-bearing bond configurations that explain their distinct mechanical behaviors. Moreover, those carbon clathrates are intrinsically indirect semiconductors, and their electronic properties can be greatly dictated by mechanical strain. Carbon clathrates can be potentially utilized as lightweight technically robust engineering metastructures and in electromechanical devices.

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