物理学报2023，Vol.72Issue(24)：149-157,9.DOI:10.7498/aps.72.20231120
基于粗粒化分子动力学的自支撑石墨烯镜面屈曲研究
Mirror buckling analysis of freestanding graphene membranes by coarse-grained molecular dynamics method
摘要
Abstract
Up to now,the analysis has rarely been conducted of thermal-mechanical mirror buckling behavior of freestanding graphene membranes discovered in scan tunneling microscope experiments.One of the potential applications of the out-of-plane deformational behavior of graphene membranes is energy harvesting system.Whether in the experiments or for energy harvesting systems,the size of graphene membrane needs to be down to micron scale.According to previous researches,traditional molecular dynamics method is a suitable method to characterize nano-scale mirror buckling.However,owing to the limit of algorithm,when dealing with micro size model by molecular dynamics method,two problems arise:low computational efficiency and too long calculation time.Therefore,for analyzing the mirror buckling of micro size graphene membranes,the coarse-grained molecular dynamics method is utilized in this work.Graphene membranes with a fan-shaped cross section and various depth-span ratios are under mechanical or thermal loads.Effects of each factor on the mirror buckling are investigated.The calculations indicate that for graphene membranes with various depth-span ratios under mechanical load mirror buckling can be observed.And the critical loading increases with the depth-span ratio increasing.Under thermal load graphene membranes only with low depth-span ratios can undergo complete flipping phenomenon.For high depth-span ratio graphene,the center height decreases with temperature rising.However,it is hard to flip over completely.The understanding of the effects of various factors on the mirror buckling phenomenon of graphene membranes can provide theoretical guidance for designing the energy harvesting systems.关键词
粗粒化分子动力学/镜面屈曲/石墨烯Key words
coarse-grained molecular dynamics/mirror buckling/graphene引用本文复制引用
续文龙,开玥,张锴,郑百林..基于粗粒化分子动力学的自支撑石墨烯镜面屈曲研究[J].物理学报,2023,72(24):149-157,9.基金项目
国家自然科学基金(批准号:11872280)资助的课题.Project supported by the National Natural Science Foundation of China(Grant No.11872280). （批准号:11872280）
