Mechanical Properties of Single- and Quadruple-Crystalline Graphites Containing Interlayer sp3 Bonds Using Molecular Dynamics Simulations

Abstract

We investigated the influence of interlayer sp3 bonds
on the mechanical properties, such as Young’s modulus, shearing
modulus, and tensile strength of single-crystalline graphite with
the orientation angle of 0° and quadruple-crystalline graphite
with the orientation angle of non-zero degree. It was found that
interlayer sp3 bonds increase the shearing modulus between
layer-planes. In addition, it was found that interlayer sp3 bonds in
a crystallite with the orientation angle of 0° decrease the tensile
strength, whereas those in a crystallite with the orientation angle
of 45° increase the tensile strength and Young’s modulus.