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Nature Research, Scientific Reports, 1(6), 2016

DOI: 10.1038/srep23233

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

Journal article published in 2016 by Junhua Zhao ORCID, Zhaoyao Yang, Ning Wei, Liangzhi Kou
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

AbstractTwo 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.