Issue 34, 2015

Grain-size dependence of mechanical properties in polycrystalline boron-nitride: a computational study

Abstract

The field of research in polycrystalline hexagonal boron nitride (PBN) has been enjoying extraordinary growth recently, in no small part due to the rise of graphene and the technical advancement of mass production in polycrystalline 2D materials. However, as the grain size in 2D materials can strongly affect their materials properties and the performance of their relevant devices, it is highly desirable to investigate this effect in PBN and leverage the service capability of PBN-based devices. Here we employ molecular dynamics simulations to explore the effects of grain size in PBN on its mechanical properties such as Young's modulus, yield strength, toughness, and energy release rate as well as its failure mechanism. By visualizing and comparing the tensile failure of PBN with and without a predefined crack we have shown that the grain size of PBN is positively correlated with its elastic modulus, yield strength and toughness. Through inclusion of a crack with varying length in the PBN samples, the energy release rate is determined for each grain size of PBN and it is concluded that the energy release rate increases with an increase in the average grain size of PBN. These findings offer useful insights into utilizing PBN for mechanical design in composite materials, abrasion resistance, and electronic devices etc.

Graphical abstract: Grain-size dependence of mechanical properties in polycrystalline boron-nitride: a computational study

Supplementary files

Article information

Article type
Paper
Submitted
15 Jun 2015
Accepted
22 Jul 2015
First published
28 Jul 2015

Phys. Chem. Chem. Phys., 2015,17, 21894-21901

Author version available

Grain-size dependence of mechanical properties in polycrystalline boron-nitride: a computational study

M. Becton and X. Wang, Phys. Chem. Chem. Phys., 2015, 17, 21894 DOI: 10.1039/C5CP03460D

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