Mechanics properties of Mono-layer Hexagonal Boron Nitride: Ab initio study

TL;DR

This paper develops a continuum elastic model for monolayer hexagonal boron nitride using ab initio density functional theory, providing detailed elastic constants and pressure-dependent properties for finite element applications.

Contribution

It introduces a thermodynamically rigorous continuum description of h-BN's elastic properties derived from ab initio calculations, including higher-order elastic constants.

Findings

Fourteen independent elastic constants up to tenth order.

Pressure-dependent second-order elastic moduli predicted.

Continuum model suitable for finite element analysis.

Abstract

We introduced a method to obtain the continuum description of the elastic properties of mono- layer h-BN through ab initio density functional theory. This thermodynamically rigorous contin- uum description of the elastic response is formulated by expanding the elastic strain energy density in a Taylor series in strain truncated after the fifth-order term. we obtained a total of fourteen nonzero independent elastic constants for the up to tenth-order tensor. We predicted the pressure dependent second-order elastic moduli. This continuum formulation is suitable for incorporation into the finite element method.