原子与分子物理学报2018，Vol.35Issue(2)：321-327,7.DOI:10.3969/j.issn.1000-0364.2018.02.025
空位缺陷对单层硅烯薄膜力学性能的影响
Effect of vacancy defect on the mechanical property of monolayer silicene membranes
摘要
Abstract
The Forcite simulation software package based on molecular dynamics theory has been applied to opti-mize the supercell system of silicene membranes with different concentrations of single and double vacancy de-fects.The simulation results show that the Lame constant,Poisson's ratio,bulk modulus and shear modulus of silicene membranes are decreasing linearly with the increase of the vacancy concentration.However,the compe-tition of the two systems has led the young's modulus of silicene to a rise in the trend of lower levels, which is connected with a competition of two phenomena:"hardening"of the silicene membrane due to reduction of bond lengths and reduction of density of silicene lattice due to vacancies presents.关键词
空位缺陷/超晶胞体系/分子动力学/力学性质Key words
Vacancy defect/Supercell system/Molecular dynamics/Mechanical property分类
数理科学引用本文复制引用
郑超,徐建刚,张云光,李桂霞..空位缺陷对单层硅烯薄膜力学性能的影响[J].原子与分子物理学报,2018,35(2):321-327,7.基金项目
陕西省青年科技新星支持计划(2012KJXX-39) （2012KJXX-39）
