Relationship between crystal structure and thermo-mechanical properties of kaolinite clay: Beyond standard density functional theory

Weck, Philippe F.; Kim, Eunja; Jove-Colon, Carlos F.

doi:10.1039/C5DT00590F

Title: Relationship between crystal structure and thermo-mechanical properties of kaolinite clay: Beyond standard density functional theory

Journal Article · Wed Mar 04 00:00:00 EST 2015 · Dalton Transactions

DOI:https://doi.org/10.1039/C5DT00590F· OSTI ID:1235370

Weck, Philippe F. ^[1]; Kim, Eunja ^[2]; Jove-Colon, Carlos F. ^[1]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Univ. of Nevada, Las Vegas, NV (United States)

In this study, the structural, mechanical and thermodynamic properties of 1 : 1 layered dioctahedral kaolinite clay, with ideal Al₂Si₂O₅(OH)₄ stoichiometry, were investigated using density functional theory corrected for dispersion interactions (DFT-D2). The bulk moduli of 56.2 and 56.0 GPa predicted at 298 K using the Vinet and Birch–Murnaghan equations of state, respectively, are in good agreement with the recent experimental value of 59.7 GPa reported for well-crystallized samples. The isobaric heat capacity computed for uniaxial deformation of kaolinite along the stacking direction reproduces calorimetric data within 0.7–3.0% from room temperature up to its thermal stability limit.

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Research Organization:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC04-94AL85000

OSTI ID:: 1235370

Report Number(s):: SAND-2015-0808J; ICHBD9; 562657

Journal Information:: Dalton Transactions, Vol. 44, Issue 28; ISSN 1477-9226

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 33 works

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References (66)

Kaolin: From Ancient Porcelains to Nanocomposites Schroeder, P. A.; Erickson, G. Elements, Vol. 10, Issue 3 https://doi.org/10.2113/gselements.10.3.177	journal	June 2014
Kaolin-Group Minerals: From Hydrogen-Bonded Layers to Environmental Recorders Balan, E.; Calas, G.; Bish, D. L. Elements, Vol. 10, Issue 3 https://doi.org/10.2113/gselements.10.3.183	journal	June 2014
Interactions of Kaolin Minerals in the Environment Cygan, R. T.; Tazaki, K. Elements, Vol. 10, Issue 3 https://doi.org/10.2113/gselements.10.3.195	journal	June 2014
Remediation of Heavy Metal (Cd, Cr, Cu, Co, and Ni) Ions from Kaolinite Clay Using Molecular Micelles Chelators and D-Optimum Experimental Design Fakayode, Sayo O.; Taylor, Ashley M.; McCoy, Maya Journal of Environmental Protection, Vol. 04, Issue 08 https://doi.org/10.4236/jep.2013.48092	journal	January 2013
Release of Surfactant Cargo from Interfacially-Active Halloysite Clay Nanotubes for Oil Spill Remediation Owoseni, Olasehinde; Nyankson, Emmanuel; Zhang, Yueheng Langmuir, Vol. 30, Issue 45 https://doi.org/10.1021/la503687b	journal	November 2014
Overview — clay mineral applications Murray, Haydn H. Applied Clay Science, Vol. 5, Issue 5-6 https://doi.org/10.1016/0169-1317(91)90014-Z	journal	March 1991
Traditional and new applications for kaolin, smectite, and palygorskite: a general overview Murray, Haydn H. Applied Clay Science, Vol. 17, Issue 5-6 https://doi.org/10.1016/S0169-1317(00)00016-8	journal	November 2000
The Structure of the Chlorites Pauling, L. Proceedings of the National Academy of Sciences, Vol. 16, Issue 9 https://doi.org/10.1073/pnas.16.9.578	journal	September 1930
Use of Naturally Occurring Halloysite Nanotubes for Enhanced Capture of Flowing Cells Hughes, Andrew D.; King, Michael R. Langmuir, Vol. 26, Issue 14 https://doi.org/10.1021/la101179y	journal	July 2010
Atom Positions in Highly Ordered Kaolinite Suitch, P. R. Clays and Clay Minerals, Vol. 31, Issue 5 https://doi.org/10.1346/CCMN.1983.0310505	journal	January 1983
Verification of the Triclinic Crystal Structure of Kaolinite Young, R. A. Clays and Clay Minerals, Vol. 36, Issue 3 https://doi.org/10.1346/CCMN.1988.0360303	journal	January 1988
Rietveld Refinement of the Kaolinite Structure at 1.5 K Bish, David L. Clays and Clay Minerals, Vol. 41, Issue 6 https://doi.org/10.1346/CCMN.1993.0410613	journal	January 1993
Structure Refinement of Synthetic Deuterated Kaolinite by Rietveld Analysis Using Time-of-Flight Neutron Powder Diffraction Data Akiba, Etsuo Clays and Clay Minerals, Vol. 45, Issue 6 https://doi.org/10.1346/CCMN.1997.0450602	journal	January 1997
Refinement of the Kaolinite Structure from Single-Crystal Synchrotron Data Neder, R. B. Clays and Clay Minerals, Vol. 47, Issue 4 https://doi.org/10.1346/CCMN.1999.0470411	journal	January 1999
A study of hydroxyl groups in kaolin minerals utilizing selective deuteration and infrared spectroscopy Wada, Koji Clay Minerals, Vol. 7, Issue 1 https://doi.org/10.1180/claymin.1967.007.1.05	journal	July 1967
Fourier Transform Raman Spectroscopy of Kaolinite, Dickite and Halloysite Frost, Ray L. Clays and Clay Minerals, Vol. 43, Issue 2 https://doi.org/10.1346/CCMN.1995.0430206	journal	January 1995
Raman Spectroscopy of the Low-Frequency Region of Kaolinite at 298 and 77 K Frost, Ray L.; Kloprogge, J. Theo Applied Spectroscopy, Vol. 53, Issue 12 https://doi.org/10.1366/0003702991946073	journal	December 1999
Birdwood kaolinite: a highly ordered kaolinite that is difficult to intercalate—an XRD, SEM and Raman spectroscopic study Frost, R. L.; Van Der Gaast, S. J.; Zbik, Marek Applied Clay Science, Vol. 20, Issue 4-5 https://doi.org/10.1016/S0169-1317(01)00071-0	journal	January 2002
Raman Spectroscopy of the Kaolinite Hydroxyls at 77 K Johansson, Ursula; Frost, Ray L.; Forsling, Willis Applied Spectroscopy, Vol. 52, Issue 10 https://doi.org/10.1366/0003702981942780	journal	October 1998
Polarized Single-Crystal Fourier-Transform Infrared Microscopy of Ouray Dickite and Keokuk Kaolinite Johnston, C. T. Clays and Clay Minerals, Vol. 38, Issue 6 https://doi.org/10.1346/CCMN.1990.0380602	journal	January 1990
Revisiting kaolinite dehydroxylation: a silicon-29 and aluminum-27 MAS NMR study Lambert, J. F.; Millman, W. S.; Fripiat, J. J. Journal of the American Chemical Society, Vol. 111, Issue 10 https://doi.org/10.1021/ja00192a005	journal	May 1989
27Al and 29Si MAS NMR Study of Kaolinite Thermal Decomposition by Controlled Rate Thermal Analysis Massiot, Dominique; Dion, Pascal; Alcover, Jean Franois Journal of the American Ceramic Society, Vol. 78, Issue 11 https://doi.org/10.1111/j.1151-2916.1995.tb09067.x	journal	November 1995
Single- and Triple-Quantum ²⁷ Al MAS NMR Study of the Thermal Transformation of Kaolinite Rocha, João The Journal of Physical Chemistry B, Vol. 103, Issue 44 https://doi.org/10.1021/jp991516b	journal	November 1999
Structure of kaolinite and influence of stacking faults: Reconciling theory and experiment using inelastic neutron scattering analysis White, Claire E.; Kearley, Gordon J.; Provis, John L. The Journal of Chemical Physics, Vol. 138, Issue 19 https://doi.org/10.1063/1.4804306	journal	May 2013
Preferred orientation and elastic anisotropy in shales Lonardelli, Ivan; Wenk, Hans-Rudolf; Ren, Y. GEOPHYSICS, Vol. 72, Issue 2 https://doi.org/10.1190/1.2435966	journal	March 2007
Preferred Orientations and Anisotropy in Shales: Callovo-Oxfordian Shale (France) and Opalinus Clay (Switzerland) Loon, Van L. R. Clays and Clay Minerals, Vol. 56, Issue 3 https://doi.org/10.1346/CCMN.2008.0560301	journal	June 2008
Elasticity of Selected Rocks and Minerals Woeber, A. F.; Katz, Samuel; Ahrens, T. J. GEOPHYSICS, Vol. 28, Issue 4 https://doi.org/10.1190/1.1439242	journal	August 1963
Effective elastic properties of solid clays Wang, Zhijing (Zee); Wang, Hui; Cates, Michael E. GEOPHYSICS, Vol. 66, Issue 2 https://doi.org/10.1190/1.1444934	journal	March 2001
Elastic properties of dry clay mineral aggregates, suspensions and sandstones Vanorio, Tiziana; Prasad, Manika; Nur, Amos Geophysical Journal International, Vol. 155, Issue 1 https://doi.org/10.1046/j.1365-246X.2003.02046.x	journal	October 2003
Pressure-induced transformations in kaolinite Welch, M. D.; Crichton, W. A. American Mineralogist, Vol. 95, Issue 4 https://doi.org/10.2138/am.2010.3408	journal	March 2010
Heat Capacities of Kaolinite from 7 to 380 K and of DMSO-Intercalated Kaolinite from 20 to 310 K. The Entropy of Kaolinite Al2Si2O5(OH)4 Robie, Richard A. Clays and Clay Minerals, Vol. 39, Issue 4 https://doi.org/10.1346/CCMN.1991.0390404	journal	January 1991
Periodic ab initio Hartree-Fock calculations of the low-symmetry mineral kaolinite Hess, Anthony C.; Saunders, Victor R. The Journal of Physical Chemistry, Vol. 96, Issue 11 https://doi.org/10.1021/j100190a047	journal	May 1992
All-atom ab initio energy minimization of the kaolinite crystal structure Hobbs, J. David; Cygan, Randall T.; Nagy, Kathryn L. American Mineralogist, Vol. 82, Issue 7-8 https://doi.org/10.2138/am-1997-7-801	journal	August 1997
First-principles modeling of the infrared spectrum of kaolinite Balan, Etienne; Saitta, A. Marco; Mauri, Francesco American Mineralogist, Vol. 86, Issue 11-12 https://doi.org/10.2138/am-2001-11-1201	journal	November 2001
Orientation of OH groups in kaolinite and dickite: Ab initio molecular dynamics study Benco, L.; Tunega, D.; Hafner, J. American Mineralogist, Vol. 86, Issue 9 https://doi.org/10.2138/am-2001-8-912	journal	September 2001
First-principles studies on the elastic constants of a 1:1 layered kaolinite mineral Sato, H. American Mineralogist, Vol. 90, Issue 11-12 https://doi.org/10.2138/am.2005.1832	journal	November 2005
Water on the hydroxylated (001) surface of kaolinite: From monomer adsorption to a flat 2D wetting layer Hu, Xiao Liang; Michaelides, Angelos Surface Science, Vol. 602, Issue 4 https://doi.org/10.1016/j.susc.2007.12.032	journal	February 2008
Role of dispersive interactions in layered materials: a periodic B3LYP and B3LYP-D* study of Mg(OH)2, Ca(OH)2 and kaolinite Ugliengo, Piero; Zicovich-Wilson, Claudio M.; Tosoni, Sergio Journal of Materials Chemistry, Vol. 19, Issue 17 https://doi.org/10.1039/b819020h	journal	January 2009
What Is the Structure of Kaolinite? Reconciling Theory and Experiment White, Claire E.; Provis, John L.; Riley, Daniel P. The Journal of Physical Chemistry B, Vol. 113, Issue 19 https://doi.org/10.1021/jp810448t	journal	May 2009
Kaolin polytypes revisited ab initio at 10 GPa Mercier, P. H. J.; Le Page, Y.; Desgreniers, S. American Mineralogist, Vol. 95, Issue 7 https://doi.org/10.2138/am.2010.3503	journal	June 2010
Rational ab initio modeling for low energy hydrogen-bonded phyllosilicate polytypes [Rational ab initio modeling for low energy hydrogen-bonded phyllosilicate polytypes] Mercier, Patrick H. J.; Le Page, Yvon European Journal of Mineralogy, Vol. 23, Issue 3 https://doi.org/10.1127/0935-1221/2011/0023-2092	journal	July 2011
First-principles calculation of the elastic moduli of sheet silicates and their application to shale anisotropy Militzer, B.; Wenk, H. - R.; Stackhouse, S. American Mineralogist, Vol. 96, Issue 1 https://doi.org/10.2138/am.2011.3558	journal	December 2010
Assessment of ten DFT methods in predicting structures of sheet silicates: Importance of dispersion corrections Tunega, Daniel; Bučko, Tomáš; Zaoui, Ali The Journal of Chemical Physics, Vol. 137, Issue 11 https://doi.org/10.1063/1.4752196	journal	September 2012
Towards extending the applicability of density functional theory to weakly bound systems Wu, X.; Vargas, M. C.; Nayak, S. The Journal of Chemical Physics, Vol. 115, Issue 19 https://doi.org/10.1063/1.1412004	journal	November 2001
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation Perdew, John P.; Chevary, J. A.; Vosko, S. H. Physical Review B, Vol. 46, Issue 11 https://doi.org/10.1103/PhysRevB.46.6671	journal	September 1992
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Structures of uranyl peroxide hydrates: a first-principles study of studtite and metastudtite Weck, Philippe F.; Kim, Eunja; Jové-Colón, Carlos F. Dalton Transactions, Vol. 41, Issue 32 https://doi.org/10.1039/c2dt31242e	journal	January 2012
On the role of strong electron correlations in the surface properties and chemistry of uranium dioxide Weck, Philippe F.; Kim, Eunja; Jové-Colón, Carlos F. Dalton Transactions, Vol. 42, Issue 13 https://doi.org/10.1039/c3dt32536a	journal	January 2013
First-principles study of anhydrite, polyhalite and carnallite Weck, Philippe F.; Kim, Eunja; Jové-Colón, Carlos F. Chemical Physics Letters, Vol. 594 https://doi.org/10.1016/j.cplett.2014.01.015	journal	February 2014
Solar Energy Storage in Phase Change Materials: First-Principles Thermodynamic Modeling of Magnesium Chloride Hydrates Weck, Philippe F.; Kim, Eunja The Journal of Physical Chemistry C, Vol. 118, Issue 9 https://doi.org/10.1021/jp411461m	journal	February 2014
Layered uranium( vi ) hydroxides: structural and thermodynamic properties of dehydrated schoepite α-UO ₂ (OH) ₂ Weck, Philippe F.; Kim, Eunja Dalton Trans., Vol. 43, Issue 45 https://doi.org/10.1039/C4DT02455A	journal	January 2014
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Semiempirical GGA-type density functional constructed with a long-range dispersion correction Grimme, Stefan Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799 https://doi.org/10.1002/jcc.20495	journal	January 2006
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Improved tetrahedron method for Brillouin-zone integrations Blöchl, Peter E.; Jepsen, O.; Andersen, O. K. Physical Review B, Vol. 49, Issue 23 https://doi.org/10.1103/PhysRevB.49.16223	journal	June 1994
A nanoscale simulation study of the elastic behaviour in kaolinite clay under pressure Benazzouz, B. K.; Zaoui, A. Materials Chemistry and Physics, Vol. 132, Issue 2-3 https://doi.org/10.1016/j.matchemphys.2011.12.028	journal	February 2012
Symmetry-general least-squares extraction of elastic data for strained materials from ab initio calculations of stress Le Page, Yvon; Saxe, Paul Physical Review B, Vol. 65, Issue 10 https://doi.org/10.1103/PhysRevB.65.104104	journal	February 2002
Berechnung der Fließgrenze von Mischkristallen auf Grund der Plastizitätsbedingung für Einkristalle . Reuss, A. ZAMM - Zeitschrift für Angewandte Mathematik und Mechanik, Vol. 9, Issue 1 https://doi.org/10.1002/zamm.19290090104	journal	January 1929
The Elastic Behaviour of a Crystalline Aggregate Hill, R. Proceedings of the Physical Society. Section A, Vol. 65, Issue 5 https://doi.org/10.1088/0370-1298/65/5/307	journal	May 1952
Finite Elastic Strain of Cubic Crystals Birch, Francis Physical Review, Vol. 71, Issue 11 https://doi.org/10.1103/PhysRev.71.809	journal	June 1947
The Compressibility of Media under Extreme Pressures Murnaghan, F. D. Proceedings of the National Academy of Sciences, Vol. 30, Issue 9 https://doi.org/10.1073/pnas.30.9.244	journal	September 1944
First-principles calculations of the ferroelastic transition between rutile-type and ${CaCl}_{2}$ -type ${SiO}_{2}$ at high pressures Togo, Atsushi; Oba, Fumiyasu; Tanaka, Isao Physical Review B, Vol. 78, Issue 13 https://doi.org/10.1103/PhysRevB.78.134106	journal	October 2008
Elastic moduli of clay platelets Chen, Biqiong; Evans, Julian R. G. Scripta Materialia, Vol. 54, Issue 9 https://doi.org/10.1016/j.scriptamat.2006.01.018	journal	May 2006
Mechanical properties of shale-gas reservoir rocks — Part 1: Static and dynamic elastic properties and anisotropy Sone, Hiroki; Zoback, Mark D. GEOPHYSICS, Vol. 78, Issue 5 https://doi.org/10.1190/geo2013-0050.1	journal	September 2013

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