Skip to main content Accessibility help

Defect and temperature effects on the mechanical properties of kaolinite: a molecular dynamics study

  • H. Yang (a1), Z.F. Han (a1), J. Hu (a1) and M.C. He (a1)


Molecular dynamics simulations of different defective kaolinites under tension were performed to reveal the effects of defect location, type, density and temperature on their mechanical properties. Four types of defective kaolinite with Si vacancies were constructed. Based on the atomic-scale deformation and failure processes of defective kaolinite and its stress–strain curves, the Young's moduli and tensile strengths in three crystal directions were obtained and compared with the existing theoretical values from the literature. The defect location at each layer does not affect the mechanical properties of kaolinite and the cracks initiated at the defective sites. The atom density of each model was calculated in order to investigate the defect-type effect on the mechanical properties of kaolinite. The simulation results also showed that kaolinite exhibits brittle failure behaviour and the mechanical properties degrade significantly with increasing defect density and temperature. The influence of temperature on the mechanical properties of defective kaolinite is discussed in detail.


Corresponding author


Hide All

Associate Editor: Lawrence Warr



Hide All
Abdi-Khangah, M., Barati, H. & Zhang, Z. (2018) Stability analysis of xanthan–Cr(III)–clay nanocomposite gel: an experimental investigation. Energy & Fuels, 32, 26402640.
Bayahia, H., Kozhevnikova, E. & Kozhevnikov, I. (2013) High catalytic activity of silicalite in gas-phase ketonisation of propionic acid. Chemical Communications, 49, 38423844.
Benazzouz, B.K. & Zaoui, A. (2012) A nanoscale simulation study of the elastic behaviour in kaolinite clay under pressure. Materials Chemistry and Physics, 132, 880888.
Bobon, M., Christy, A.A., Kluvanec, D. & Illasova, L.U. (2011) State of water molecules and silanol groups in opal minerals: a near infrared spectroscopic study of opals from Slovakia. Physics and Chemistry of Minerals, 38, 809818.
Chen, B., Evans, J.R., Greenwell, H.C., Boulet, P., Coveney, P.V., Bowden, A.A. & Whiting, A. (2008) A critical appraisal of polymer–clay nanocomposites. Chemical Society Reviews, 37, 568594.
Cygan, R.T., Greathouse, J.A., Heinz, H. & Kalinichev, A.G. (2009) Molecular models and simulations of layered materials. Journal of Materials Chemistry, 19, 24702481.
Cygan, R.T., Liang, J.J. & Kalinichev, A.G. (2004) Molecular models of hydroxide, oxyhydroxide, and clay phases and the development of a general force field. Journal of Physical Chemistry B, 108, 12551266.
Cygan, R.T., Romanov, V.N. & Myshakin, E.M. (2012) Molecular simulation of carbon dioxide capture by montmorillonite using an accurate and flexible force field. Journal of Physical Chemistry C, 116, 1307913091.
Fickel, D.W., Shough, A.M., Doren, D.J. & Lobo, R.F. (2010) High-temperature dehydrogenation of defective silicalites. Microporous and Mesoporous Materials, 129, 156163.
Ham, M., Kim, J.C. & Chang, J.H. (2013) Thermal property, morphology, optical transparency, and gas permeability of PVA/SPT nanocomposite films and equi-biaxial stretching films. Polymer Korea, 37, 579586.
Hantal, G., Brochard, L., Laubie, H., Ebrahimi, D., Pellenq, R.J.M., Ulm, F.J. & Coasne, B. (2014) Atomic-scale modelling of elastic and failure properties of clays. Molecular Physics, 112, 12941305.
He, M.C., Fang, Z.J. & Zhang, P. (2009) Theoretical studies on defects of kaolinite in clays. Chinese Physics Letters, 5, 262265.
Heinz, H., Vaia, R.A. & Farmer, B.L. (2006) Interaction energy and surface reconstruction between sheets of layered silicates. Journal of Chemical Physics, 124, 224713.
Kakegawa, N. & Ogawa, M. (2002) The intercalation of beta-carotene into the organophilic interlayer space of dialkyldimethylammonium-montmorillonites. Applied Clay Science, 22, 137144.
Khraisheh, M.A.M., Al-Ghouti, M.A., Allen, S.J. & Ahmad, M.N. (2005) Effect of OH and silanol groups in the removal of dyes from aqueous solution using diatomite. Water Research, 39, 922932.
Larentzos, J.P., Greathouse, J.A. & Cygan, R.T. (2007) An ab initio and classical molecular dynamics investigation of the structural and vibrational properties of talc and pyrophyllite. Journal of Physical Chemistry C, 111, 1275212759.
Li, X., Li, H. & Yang, G. (2015) Promoting the adsorption of metal ions on kaolinite by defect sites: a molecular dynamics study. Scientific Reports, 5, 14377.
Libowitzky, E. & Beran, A. (1995). OH defects in forsterite. Physics and Chemistry of Minerals, 22, 387392.
Lyulin, A.V., Li, J., Mulder, T., Vorselaars, B. & Michel, M.A.J. (2006) Atomistic simulation of bulk mechanics and local dynamics of amorphous polymers. Macromolecular Symposia, 237, 108118.
Mahajan, D.K. & Basu, S. (2010) On the simulation of uniaxial, compressive behaviour of amorphous, glassy polymers with molecular dynamics. International Journal of Applied Mechanics, 2, 515541.
Mondol, N.H., Bjorlykke, K., Jahren, J. & Hoeg, K. (2007) Experimental mechanical compaction of clay mineral aggregates – changes in physical properties of mudstones during burial. Marine and Petroleum Geology, 24, 289311.
Murray, H.H. (2000) Traditional and new applications for kaolin, smectite, and palygorskite: a general overview. Applied Clay Science, 17, 207221.
Nisar, J., Århammar, C., Jämstorp, E. & Ahuja, R. (2011) Optical gap and native point defects in kaolinite studied by the GGA-PBE, HSE functional, and GW approaches. Physical Review B, 84, 22502262.
Plimpton, S. (1995) Fast parallel algorithms for short-range molecular dynamics. Journal of Computational Physics, 117, 119.
Podsiadlo, P., Kaushik, A.K., Arruda, E.M., Waas, A.M., Shim, B.S., Xu, J. & Ramamoorthy, A. (2007) Ultrastrong and stiff layered polymer nanocomposites. Science, 318, 8083.
Rottler, J. & Robbins, M.O. (2003) Shear yielding of amorphous glassy solids: effect of temperature and strain rate. Physical Review E, 68, 011507.
Rutkai, G., Mako, E. & Kristof, T. (2009) Simulation and experimental study of intercalation of urea in kaolinite. Journal of Colloid and Interface Science, 334, 6569.
Sahputra, I.H. & Echtermeyer, A.T. (2013) Effects of temperature and strain rate on the deformation of amorphous polyethylene: a comparison between molecular dynamics simulations and experimental results. Modelling and Simulation in Materials Science and Engineering, 21, 065016.
Sato, H., Ono, K., Johnston, C.T. & Yamagishi, A. (2005) First-principles studies on the elastic constants of a 1:1 layered kaolinite mineral. American Mineralogist, 90, 18241826.
Teich-McGoldrick, S.L., Greathouse, J.A. & Cygan, R.T. (2012) Molecular dynamics simulations of structural and mechanical properties of muscovite: Pressure and temperature effects. Journal of Physical Chemistry C, 116, 2245.
Teich-McGoldrick, S.L., Greathouse, J.A., Jovécolón, C.F. & Cygan, R.T. (2015) Swelling properties of montmorillonite and beidellite clay minerals from molecular simulation: comparison of temperature, interlayer cation, and charge location effects. Journal of Physical Chemistry C, 119, 2088020891.
van Duin, A.C.T., Dasgupta, S., Lorant, F. & Goddard, W.A. (2001) ReaxFF: a reactive force field for hydrocarbons. Journal of Physical Chemistry A, 105, 93969409.
Wersin, P., Johnson, L.H. & McKinley, I.G. (2007) Performance of the bentonite barrier at temperatures beyond 100 degrees C: a critical review. Physics and Chemistry of the Earth, 32, 780788.
Yamagishi, K., Namba, S. & Yashima, T. (1991) Defect sites in highly siliceous HZSM-5 zeolites: a study performed by alumination and IR spectroscopy. Journal of Physical Chemistry, 95, 872877.
Zhang, S., Liu, Q., Cheng, H., Li, X., Zeng, F. & Frost, R.L. (2014) Intercalation of dodecylamine into kaolinite and its layering structure investigated by molecular dynamics simulation. Journal of Colloid & Interface Science, 430, 345350.


Type Description Title
Supplementary materials

Yang et al. supplementary material
Figure S1

 Word (83 KB)
83 KB


Full text views

Total number of HTML views: 0
Total number of PDF views: 0 *
Loading metrics...

Abstract views

Total abstract views: 0 *
Loading metrics...

* Views captured on Cambridge Core between <date>. This data will be updated every 24 hours.

Usage data cannot currently be displayed