Title | Atomic-scale modelling of elastic and failure properties of clays |
Publication Type | Journal Article |
Year of Publication | 2014 |
Authors | Hantal G, Brochard L, Laubie H, Ebrahimi D, Pellenq RJean-Marc, Ulm F-J, Coasne BA |
Journal | Molecular Physics |
Volume | 112 |
Issue | 9-10 |
Pagination | 1294-1305 |
Date Published | May-19-2014 |
Type of Article | Article |
ISSN | 0026-8976 |
Keywords | clay, elastic properties, fracture, reactive molecular simulation |
Abstract | The elastic and failure properties of a typical clay, illite, are investigated using molecular simulation. We employ a reactive (ReaxFF) and a non-reactive (ClayFF) force field to assess the elastic properties of the clay. As far as failure is concerned, ReaxFF was used throughout the study; however, some calculations were also performed with ClayFF. A crack parallel to the clay layers is found to have low fracture resistance when submitted to a tensile loading perpendicular to the crack. The mechanism of both yield and fracture failures is decohesion in the interlayer space. In contrast, under shear loading, the nanoscale failure mechanism is a stick-slip between clay layers. No fracture propagation is observed as the clay layers slide on top of each other. The low fracture resistance in mode I and the stick-slip failure in mode II are both the consequence of the lack of chemical bonds between clay layers where the cohesion is provided by non-covalent interactions. This work, which provides a description of the failure of clays at the microscopic scale, is the first step towards describing the failure of clays at a larger scale where the polycrystalline distribution of clay grains must be taken into account. |
DOI | 10.1080/00268976.2014.897393 |