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

JH Zhao and ZY Yang and N Wei and LZ Kou, SCIENTIFIC REPORTS, 6, 23233 (2016).

DOI: 10.1038/srep23233

Two dimensional (2D) gamma-boron (gamma-B-28) 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 gamma-B-28 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 gamma-B-28 at finite temperatures.

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