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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 modes I and II crack propagations in pyrophyllite and Ca‐montmorillonite with water adsorption through reactive molecular dynamics (MD) 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 predefined 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 modes 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.
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Nanoscale creep mechanism of clay through MD modeling with hexagonal particles
Abstract In this article, we investigate the creep mechanism of clay at the nanoscale. We conduct the molecular dynamics (MD) modeling of clay samples consisting of hexagonal particles under compression and shear. The MD simulations include oedometer creep, shear creep, direct shear tests, and stress relaxation. The numerical results show that the nanoscale creep mechanism of clay is related to particle rotation, translation, and stacking under different loading conditions. The clay sample under creep shows two types of particle arrangements, that is, the shifted face‐to‐face configuration and the face‐to‐edge configuration. The orientation angle of clay particles is computed to track the rotation of individual particles due to creep. The fabric variation of the clay under creep is characterized by the dihedral angle between the basal particle plane and the x‐y plane and the order parameter. It is found that the factors affecting the microstructure variation of the clay aggregate include stress levels, loading rates, and particle sizes. In the nanoscale shear creep test, the creep process comprises three stages, that is, primary, secondary, and tertiary. The microstructure change during creep depends on the initial alignment of clay particles. The clay creep under a more significant stress level results in a more considerable order parameter and a more orientated clay structure.
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- PAR ID:
- 10485448
- Publisher / Repository:
- Wiley Blackwell (John Wiley & Sons)
- Date Published:
- Journal Name:
- International Journal for Numerical and Analytical Methods in Geomechanics
- Volume:
- 48
- Issue:
- 2
- ISSN:
- 0363-9061
- Format(s):
- Medium: X Size: p. 538-565
- Size(s):
- p. 538-565
- Sponsoring Org:
- National Science Foundation
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