Atomistic simulations on the mechanical properties of silicene nanoribbons under uniaxial tension

被引：35

作者：

Jing, Yuhang ^{[1
,2
]}

Sun, Yi ^{[1
]}

Niu, Hongwei ^{[1
]}

Shen, Jun ^{[2
]}

机构：

[1] Harbin Inst Technol, Dept Astronaut Sci & Mech, Harbin 150001, Peoples R China

[2] Harbin Inst Technol, Sch Mat Sci & Engn, Harbin 150001, Peoples R China

来源：

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2013年 / 250卷 / 08期

基金：

中国博士后科学基金;

关键词：

chirality; density functional theory; molecular dynamics simulations; nanoribbons; silicene; Young's modulus; ELECTRONIC-PROPERTIES; ELASTIC PROPERTIES; DYNAMICS; ORDER;

D O I：

10.1002/pssb.201349023

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The mechanical properties of silicene are investigated using ab initio calculation and molecular dynamics simulations with different empirical potentials. The simulation results show that the calculated Young's modulus of bulk silicene with EDIP model is consistent with the ab initio calculations. The chirality has a significant effect on the critical strain and stress of bulk silicene under uniaxial tension. In addition, the Young's modulus depends strongly on the chirality and size of the silicene nanoribbon due to the edge effects. The fracture process of a silicene nanoribbon is also studied.

引用

页码：1505 / 1509

页数：5

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