Surface deformation-dependent mechanical properties of bending nanowires: an ab initio core-shell model

doi:10.1007/s10483-022-2814-6

Applied Mathematics and Mechanics (English Edition) ›› 2022, Vol. 43 ›› Issue (2): 219-232.doi: https://doi.org/10.1007/s10483-022-2814-6

Surface deformation-dependent mechanical properties of bending nanowires: an ab initio core-shell model

Ye XIAO^1,2, J. SHANG^1,3, L. Z. KOU³, Chun LI^1,2

1. School of Mechanics, Civil Engineering and Architecture, Northwestern Polytechnical University, Xi'an 710072, China;
2. MIIT Key Laboratory of Dynamics and Control of Complex Systems, Northwestern Polytechnical University, Xi'an 710072, China;
3. School of Mechanical, Medical and Process Engineering, Queensland University of Technology, QLD 4000, Australia

收稿日期:2021-09-10 修回日期:2021-11-23 发布日期:2022-01-25
通讯作者: Chun LI, E-mail:lichun@nwpu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Nos. 12172293, 11872309, and 11802242) and the Natural Science Basic Research Plan in Shaanxi Province of China (Nos. 2018JM1040 and 2020JM-120)

Surface deformation-dependent mechanical properties of bending nanowires: an ab initio core-shell model

Ye XIAO^1,2, J. SHANG^1,3, L. Z. KOU³, Chun LI^1,2

1. School of Mechanics, Civil Engineering and Architecture, Northwestern Polytechnical University, Xi'an 710072, China;
2. MIIT Key Laboratory of Dynamics and Control of Complex Systems, Northwestern Polytechnical University, Xi'an 710072, China;
3. School of Mechanical, Medical and Process Engineering, Queensland University of Technology, QLD 4000, Australia

Received:2021-09-10 Revised:2021-11-23 Published:2022-01-25
Contact: Chun LI, E-mail:lichun@nwpu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Nos. 12172293, 11872309, and 11802242) and the Natural Science Basic Research Plan in Shaanxi Province of China (Nos. 2018JM1040 and 2020JM-120)

摘要/Abstract

摘要： An ab initio core-shell model is proposed to evaluate the surface effect in bending nanowires, in which the elastic modulus depends on the surface relaxation and deformation induced by external loading. By using first-principles calculations based on the density functional theory (DFT), the surface and bulk properties are calculated for Ag, Pb, and Si nanowires. The obtained theoretical predictions of the effective Young's modulus of nanowires agree well with the experimental data, which shows that the fixed-fixed nanowire is stiffened and the cantilevered nanowire is softened as the characteristic size of the cross section decreases. Furthermore, the contrastive analysis on the two kinds of nanowires demonstrates that increasing the nanowire aspect ratio would enhance the surface effect. The present results could be helpful for understanding the size effect in nanowires and designing nanobeam-based devices in nanoelectromechanical systems (NEMSs).

关键词: surface effect, density functional theory (DFT), surface relaxation, surface stress, nanowire

Abstract: An ab initio core-shell model is proposed to evaluate the surface effect in bending nanowires, in which the elastic modulus depends on the surface relaxation and deformation induced by external loading. By using first-principles calculations based on the density functional theory (DFT), the surface and bulk properties are calculated for Ag, Pb, and Si nanowires. The obtained theoretical predictions of the effective Young's modulus of nanowires agree well with the experimental data, which shows that the fixed-fixed nanowire is stiffened and the cantilevered nanowire is softened as the characteristic size of the cross section decreases. Furthermore, the contrastive analysis on the two kinds of nanowires demonstrates that increasing the nanowire aspect ratio would enhance the surface effect. The present results could be helpful for understanding the size effect in nanowires and designing nanobeam-based devices in nanoelectromechanical systems (NEMSs).

Key words: surface effect, density functional theory (DFT), surface relaxation, surface stress, nanowire

中图分类号:

34A34

Ye XIAO, J. SHANG, L. Z. KOU, Chun LI. Surface deformation-dependent mechanical properties of bending nanowires: an ab initio core-shell model[J]. Applied Mathematics and Mechanics (English Edition), 2022, 43(2): 219-232.

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Surface deformation-dependent mechanical properties of bending nanowires: an ab initio core-shell model

Surface deformation-dependent mechanical properties of bending nanowires: an ab initio core-shell model

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