Influence of Temperature, Strain Rate, and Vacancies on the Mechanical Properties of Aluminum-Doped Bilayer Silicene

IF 2.1 4区 工程技术 Q3 ENGINEERING, ELECTRICAL & ELECTRONIC
Alexandre Melhorance Barboza;Luis César Rodríguez Aliaga;Daiara Fernandes de Faria;Ivan Napoleão Bastos
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Abstract

Silicene, a two-dimensional material with promising potential for future technological applications, has attracted considerable attention over the past decade. Recent research has focused on modifying silicene's electronic and magnetic properties by means of adsorption or substitutional doping. While the magnetic, electronic, and optical properties of doped silicene have been extensively studied, there is a noticeable gap in the literature regarding its mechanical properties. To address this issue, this study explores the mechanical characteristics of bilayer silicene doped with aluminum under various conditions. By employing molecular dynamics simulations, we investigate the influence of aluminum concentration, defects, temperature, and strain rate on the material's mechanical response. The findings reveal a monotonically decreasing strength with Al concentration in both the zigzag and armchair straining directions. Additionally, the material exhibits high sensitivity to defects, with even a small percentage significantly impairing its mechanical properties. Directional dependence is also observed, with the zigzag direction showing greater sensitivity than the armchair. As strain progresses, initial mono-vacancies evolve into more complex defects, hindering predictions of the mechanical response in certain cases. Lastly, strain rate sensitivity is evaluated, yielding values of 0.0485 and 0.0365 for the zigzag and armchair directions, respectively.
温度、应变速率和空位对掺铝双层硅烯力学性能的影响
硅烯是一种具有未来技术应用潜力的二维材料,在过去十年中引起了相当大的关注。近年来的研究主要集中在通过吸附或取代掺杂的方法来修饰硅烯的电子和磁性能。虽然掺杂硅烯的磁性、电子和光学性质已经得到了广泛的研究,但关于其力学性质的文献却存在明显的空白。为了解决这一问题,本研究探讨了掺杂铝的双层硅烯在不同条件下的力学特性。通过分子动力学模拟,研究了铝浓度、缺陷、温度和应变速率对材料力学响应的影响。结果表明,在之字形拉伸方向和扶手椅拉伸方向上,强度随Al浓度单调降低。此外,该材料对缺陷非常敏感,即使是很小的缺陷也会显著损害其机械性能。方向依赖性也被观察到,与之字形方向显示出更大的灵敏度比扶手椅。随着应变的发展,最初的单空位演变成更复杂的缺陷,在某些情况下阻碍了力学响应的预测。最后,对应变率敏感性进行了评估,锯齿形和扶手椅形方向的屈服值分别为0.0485和0.0365。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
IEEE Transactions on Nanotechnology
IEEE Transactions on Nanotechnology 工程技术-材料科学:综合
CiteScore
4.80
自引率
8.30%
发文量
74
审稿时长
8.3 months
期刊介绍: The IEEE Transactions on Nanotechnology is devoted to the publication of manuscripts of archival value in the general area of nanotechnology, which is rapidly emerging as one of the fastest growing and most promising new technological developments for the next generation and beyond.
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