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

作     者：Ye XIAO J.SHANG L.Z.KOU Chun LI Ye XIAO;J.SHANG;L.Z.KOU;Chun LI

作者机构：School of MechanicsCivil Engineering and ArchitectureNorthwestern Polytechnical UniversityXi’an710072China MIIT Key Laboratory of Dynamics and Control of Complex SystemsNorthwestern Polytechnical UniversityXi’an710072China School of MechanicalMedical and Process EngineeringQueensland University of TechnologyBrisbaneQLD4000Australia 

出 版 物：《Applied Mathematics and Mechanics(English Edition)》 (应用数学和力学（英文版）)

年 卷 期：2022年第43卷第2期

页      面：219-232页

核心收录：

学科分类：08[工学] 080101[工学-一般力学与力学基础] 080102[工学-固体力学] 0801[工学-力学（可授工学、理学学位）] 

基　　金：Project supported by the National Natural Science Foundation of China(Nos.12172293,11872309,and 11802242) the Natural Science Basic Research Plan in Shaanxi Province of China(Nos.2018JM1040 and 2020JM-120) 

主　　题：surface effect density functional theory(DFT) surface relaxation surface stress nanowire 

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 *** using first-principles calculations based on the density functional theory(DFT),the surface and bulk properties are calculated for Ag,Pb,and Si *** 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 ***,the contrastive analysis on the two kinds of nanowires demonstrates that increasing the nanowire aspect ratio would enhance the surface *** present results could be helpful for understanding the size effect in nanowires and designing nanobeam-based devices in nanoelectromechanical systems(NEMSs).