title: The fracture behaviors of monolayer phosphorene with grain boundaries under tension: a molecular dynamics study.
abstract: The fracture behaviors of monolayer phosphorene (MP) with and without a grain boundary (GB) have been explored by molecular dynamics (MD) simulations. Firstly, in the case of perfect MP, fracture mostly happens on the bond in the zigzag direction when suffering random loading. With the existence of a GB, the crack propagates perpendicular to the GB in different ways under parallel tension to the GB, whereas it propagates along the GB under perpendicular tension to the GB. Then, we found that both the fracture strength and strain decrease with increasing temperature making fracture more likely at relatively high temperatures. Finally, we also found that, similar to graphene, the effect of strain rate on both the fracture strength and strain is not significant, demonstrating that MP is a typical brittle 2D material. Overall, our findings present a useful insight into utilizing phosphorene for mechanical design in electronic devices.
authors.affiliation: International Laboratory for Quantum Functional Materials of Henan, School of Physics and Engineering, Zhengzhou University, Zhengzhou 450001, China. jiayu@zzu.edu.cn and National Taiwan Science Education Center, Taipei 11165, Taiwan. wssu@mail.ntsec.gov.tw.
authors.forename: Yangyang
authors.initials: Y
authors.lastname: Guo
authors.affiliation: International Laboratory for Quantum Functional Materials of Henan, School of Physics and Engineering, Zhengzhou University, Zhengzhou 450001, China. jiayu@zzu.edu.cn.
authors.forename: Chong
authors.initials: C
authors.lastname: Qiao
authors.affiliation: School of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061, China.
authors.forename: Aihua
authors.initials: A
authors.lastname: Wang
authors.affiliation: School of Information Engineering, Huanghe College of Science and Technology, Zhengzhou 450006, China.
authors.forename: Jinping
authors.initials: J
authors.lastname: Zhang
authors.affiliation: Shanghai Ultra-Precision Optical Manufacturing Engineering Center and Department of Optical Science and Engineering, Fudan University, Shanghai, 200433, China.
authors.forename: Songyou
authors.initials: S
authors.lastname: Wang
authors.affiliation: National Taiwan Science Education Center, Taipei 11165, Taiwan. wssu@mail.ntsec.gov.tw.
authors.forename: Wan-Sheng
authors.initials: WS
authors.lastname: Su
authors.affiliation: International Laboratory for Quantum Functional Materials of Henan, School of Physics and Engineering, Zhengzhou University, Zhengzhou 450001, China. jiayu@zzu.edu.cn.
authors.forename: Yu
authors.initials: Y
authors.lastname: Jia