Superhigh moduli and tension-induced phase transition of monolayer gamma-boron at finite temperatures

TL;DR

This study predicts extremely high mechanical moduli and a tension-induced phase transition in monolayer gamma-boron at finite temperatures using molecular dynamics simulations, providing new insights into its physical properties.

Contribution

It is the first to predict superhigh moduli and phase transition behavior of monolayer gamma-boron at finite temperatures using MD simulations.

Findings

Mechanical moduli of 1460 GPa at 1 K and 744 GPa at 300 K.

Identification of a tension-induced phase transition.

The new phase remains stable after unloading.

Abstract

Two dimensional (2D) gamma-boron ({\gamma}-B28) thin films have been firstly reported by the experiments of the chemical vapor deposition in the latest study [Tai et al., Angew. Chem. Int. Ed. 54, 1-6 (2015)]. However, their mechanical properties are still not clear. Here we predict the superhigh moduli (1460 GPa at 1 K and 744 GPa at 300 K) and the tension-induced phase transition of monolayer {\gamma}-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 with our results from density functional theory. This study provides physical insights into the origins of the new phase transition of monolayer {\gamma}-B28 at finite temperatures.