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Inherent mechanical properties of bilayer germanene coupled by covalent bonding

机译:双层锗的固有机械性能通过共价粘接联系

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Germanene, a two-dimensional buckled hexagonal structure of germanium atoms, has attractive mechanical, optical, thermal and electronic features. Recently it has been reported that covalent bonding between two monolayer germanene sheets leads to the integration of intrinsic magnetism and band gap opening that makes it attractive to future nanoelectronics. In order to use the captivating features of this structure, its mechanical characterization needs to be studied. In this study, molecular dynamics simulations have been performed using optimized Tersoff potential to analyze the effect of chirality, temperature and strain rate on the uniaxial tensile properties of this structure. This study suggests that bonded bilayer germanene shows higher mechanical strength compared to monolayer germanene. Uniaxial loading in the armchair direction shows higher fracture strength and strain compared to the zigzag direction which is contrary to the monolayer germanene. It also reports that with increasing temperature, both the fracture strength and strain of the structure decrease. It has been found that at a higher strain rate, the material exhibits higher fracture strength and strain. Mechanical properties and fracture mechanisms of defected structures have also been reported below the curie temperature. Moreover, the interlayer shear characteristics of the bilayer structure have been looked into. These results will provide significant insight to the investigation of this structure as a potential nano-electronics substitute.
机译:锗是锗原子的二维弯曲六角形结构,具有吸引力的机械,光学,热和电子功能。最近,据报道,两种单层锗板之间的共价键合导致内在磁性和带隙开口的整合,使其使其对未来的纳米电子学具有吸引力。为了使用这种结构的迷人特征,需要研究其机械表征。在该研究中,已经使用优化的纺织部门进行了分子动力学模拟,以分析了对这种结构的单轴拉伸性能对手性,温度和应变率的影响。本研究表明,与单层锗联的相比,粘结双层锗烯德国的机械强度较高。与锯齿化方向相比,扶手椅方向上的单轴装载显示出更高的骨折强度和应变,与单层锗相反的曲折方向。它还报告说,随着温度的增加,结构的断裂强度和应变的降低。已经发现,以较高的应变速率,该材料表现出更高的断裂强度和菌株。静脉温度下面还报道了缺陷结构的机械性能和裂缝机制。此外,已经研究了双层结构的层间剪切特性。这些结果将对这一结构的研究作为潜在的纳米电子替代品来提供显着的见解。

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    《RSC Advances 》 |2019年第59期| 共14页
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  • 正文语种 eng
  • 中图分类 化学 ;
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