Temperature-dependent negative Poisson’s ratio of monolayer graphene: Prediction from molecular dynamics simulations

Nanotechnology Reviews

article

Yin Fan¹  Yang Xiang¹  Hui-Shen Shen² 

[1] School of Engineering, Western Sydney University;School of Aeronautics and Astronautics, Shanghai Jiao Tong University;School of Ocean and Civil Engineering, Shanghai Jiao Tong University

关键词: Monolayer graphene;    Negative Poisson’s ratio;    Negative temperature expansion coefficient;    Temperature-dependent properties;   

DOI  :  10.1515/ntrev-2019-0037

学科分类：社会科学、人文和艺术（综合）

来源: De Gruyter

【 摘 要 】

A temperature-dependent intrinsic property of monolayer graphene, the negative Poisson’s ratio (NPR), is investigated in the present study. The classical molecular dynamics (MD) method is employed and the Erhart-Albe hybrid potential, i.e . the combination of the reactive empirical bond order (REBO) and the Tersoff potentials, is used for the graphene sheet in the numerical simulation. In the simulation process, the graphene sheet is assumed to be free standing with in-plane periodical boundary condition and under an ambient temperature up to 1000 K. Our study shows that the graphene NPR is decreased with the increase of temperature. Besides, we also perform the simulation of the graphene negative temperature expansion coefficient (NTEC) as an indirect validation of the present MD model. The characteristics of the nonlinear variations for both the NPR and the NTEC of a pristine graphene sheet are investigated. Our MD results at low temperature (0.1 K) further prove the intrinsic and anisotropic property of NPR for graphene.

【 授权许可】

CC BY