title: Superhigh moduli and tension-induced phase transition of monolayer gamma-boron at finite temperatures.
abstract: Two dimensional (2D) gamma-boron (γ-B28) thin films have been firstly reported by the experiments of the chemical vapor deposition in the latest study. However, their mechanical properties are still not clear. Here we predict the superhigh moduli (785 ± 42 GPa at 300 K) and the tension-induced phase transition of monolayer γ-B28 along a zigzag direction for large deformations at finite temperatures using molecular dynamics (MD) simulations. The new phase can be kept stable after unloading process at these temperatures. The predicted mechanical properties are reasonable when compared with our results from density functional theory. This study provides physical insights into the origins of the new phase transition of monolayer γ-B28 at finite temperatures.
authors.affiliation: Jiangsu Key Laboratory of Advanced Manufacturing Equipment and Technology of Food, Jiangnan University, 214122, Wuxi, China.
authors.forename: Junhua
authors.initials: J
authors.lastname: Zhao
authors.affiliation: Jiangsu Key Laboratory of Advanced Manufacturing Equipment and Technology of Food, Jiangnan University, 214122, Wuxi, China.
authors.forename: Zhaoyao
authors.initials: Z
authors.lastname: Yang
authors.affiliation: College of Water Resources and Architectural Engineering, Northwest A&F University, Yangling 712100, China.
authors.forename: Ning
authors.initials: N
authors.lastname: Wei
authors.affiliation: School of Chemistry, Physics and Mechanical Engineering Faculty, Queensland University of Technology, Garden Point Campus, QLD 4001, Brisbane, Australia.
authors.forename: Liangzhi
authors.initials: L
authors.lastname: Kou