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Carbon clathrates as strong lightweight structures
International Journal of Mechanical Sciences ( IF 7.3 ) Pub Date : 2021-05-15 , DOI: 10.1016/j.ijmecsci.2021.106509
Jinghui Zhu , Ke Xu , Zhisen Zhang , Xuezheng Cao , Shengli Huang , Jianyang Wu

Clathrates are fully-sp3 cage-like three dimensional (3D) structures that offer unique mechanical and electronic properties. Here, the mechanical properties of Type-I-C46, Type-II-C34 and Type-H-C34 carbon clathrates under uniaxial and shear loads are examined by means of ab initio calculations. It is predicted that those carbon clathrates show distinct anisotropy in their ideal tensile/shear strengths and critical tensile/shear strains, but isotropy in the shear Young's moduli. Intriguingly, their maximum ideal tensile strengths exceed that of heavyweight diamond under <111> directional load, and their shear Young's moduli are comparable to that of diamond. Those carbon clathrates show distinct deformability in their critical load-bearing bond configurations, resulting in their distinct mechanical properties. Moreover, all investigated carbon clathrates are intrinsically indirect semiconductors, and their electronic properties can be greatly tuned by tension and shear strains. As a consequence, carbon clathrates can be potentially utilized as lightweight strong engineering structures and in electromechanical devices.



中文翻译:

碳包裹物为坚固的轻质结构

包合物是完全sp 3笼状的三维(3D)结构,具有独特的机械和电子性能。这里,类型-IC的机械特性46,II型-C 34和Type-HC 34个单轴和剪切载荷作用下的碳包合物借助于检查从头计算。据预测,这些碳包合物在其理想的拉伸/剪切强度和临界拉伸/剪切应变方面表现出明显的各向异性,但在剪切杨氏模量中表现出各向同性。有趣的是,它们在<111>方向载荷下的最大理想抗拉强度超过了重量级金刚石,并且其剪切杨氏模量与金刚石相当。这些碳包合物在其关键的承载键构型中表现出独特的可变形性,从而导致其独特的机械性能。而且,所有研究的碳包合物本质上都是间接半导体,其电子性能可以通过拉伸和剪切应变来极大地调节。作为结果,

更新日期:2021-05-26
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