Nanoscale crack propagation in clay with water adsorption through reactive MD modeling

TL;DR

This study uses reactive molecular dynamics to explore nanoscale crack propagation in clay minerals with water adsorption, revealing mechanisms like crack tip blunting and bond-breaking behaviors at the atomic level.

Contribution

It introduces a reactive MD modeling approach to analyze water-influenced crack propagation in clay at the nanoscale, highlighting bond-breaking and crack tip evolution.

Findings

Crack tip blunting occurs with increased curvature radius.

Si-O bond breaking is key to crack propagation.

Water adsorption influences crack tip deformation.

Abstract

The atomic-scale cracking mechanism in clay is vital in discovering the cracking mechanism of clay at the continuum scale in that clay is a nanomaterial. In this article, we investigate mechanisms of mode I and mode II crack propagations in pyrophyllite and Ca-montmorillonite with water adsorption through reactive molecular dynamics with a bond-order force field. Clay water adsorption is considered by adding water molecules to the clay surface. During the equilibration stage, water adsorption could cause bending deformation of the pre-defined edge crack region. The relatively small orientating angle of water molecules indicates the formation of hydrogen bonds in the crack propagation process. The peak number density of adsorbed water decreases with the increasing strains. The atomistic structure evolution of the crack tip under loading is analyzed to interpret the nanoscale crack propagation mechanism. The numerical results show that the crack tip first gets blunted with a significant increase in the radius of the curvature of the crack tip and a slight change in crack length. The crack tip blunting is studied by tracking the crack tip opening distance and O-Si-O angle in the tetrahedral Si-O cell in mode I and II cracks. We compare bond-breaking behaviors between Al-O and Si-O. It is found that Si-O bond breaking is primarily responsible for crack propagation. The critical stress intensity factor and critical energy release rate are determined from MD simulation results.