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A DFT-based finite element approach for studying elastic properties, buckling and vibration of the arsenene.
Journal of Molecular Graphics and Modelling ( IF 2.9 ) Pub Date : 2020-08-29 , DOI: 10.1016/j.jmgm.2020.107725
P Aghdasi 1 , R Ansari 1 , S Rouhi 2 , Sh Yousefi 1
Affiliation  

A finite element model is developed to modeli the arsenene nanosheet. To obtain the element properties, which are used to represent As–As bonds in the structure of the arsenene, first principle calculation is used. The developed model is then used to compute Young’s modulus, critical compressive force and the fundamental frequency of the arsenene nanosheet with different geometrical parameters. It is seen that the employed finite element model can be efficiently used to predict surface Young’s modulus of the arsenene. Furthermore, larger arsenene nanosheets have larger surface Young’s modulus. In the next step, the critical compressive forces of the arsenene nanosheet under different boundary conditions are computed. It is seen that the influence of the boundary conditions has higher impact on the bunking force of the smaller arsenenes nanosheets. Finally, investigating the vibrational characteristics of the arsenene nanosheets revealed that increasing the horizontal side length at a constant vertical side length leads to a reduction in the fundamental natural frequency.



中文翻译:

基于DFT的有限元方法,用于研究砷的弹性,屈曲和振动。

建立了一个有限元模型来模拟砷纳米片。为了获得用于表示砷结构中As-As键的元素特性,使用了第一原理计算。然后将开发的模型用于计算具有不同几何参数的砷纳米片的杨氏模量,临界压缩力和基频。可以看出,所采用的有限元模型可以有效地用于预测砷的表面杨氏模量。此外,较大的砷纳米片具有较大的表面杨氏模量。下一步,计算不同边界条件下砷纳米片的临界压缩力。可以看出,边界条件的影响对较小的亚砷烯纳米片的团聚力具有更高的影响。

更新日期:2020-09-08
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