Ab Initio Modeling of Structure and Properties of Single and Mixed Alkali Silicate Glasses

Baral, Khagendra; Li, Aize; Ching, Wai-Yim

doi:10.1021/acs.jpca.7b06530

Title: Ab Initio Modeling of Structure and Properties of Single and Mixed Alkali Silicate Glasses

Journal Article · Wed Sep 20 00:00:00 EDT 2017 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/acs.jpca.7b06530· OSTI ID:1480257

Baral, Khagendra ^[1]; Li, Aize ^[2];

^[1]

Univ. of Missouri-Kansas City, MO (United States)
Corning Inc., Corning, NY (United States)

A density functional theory (DFT)-based ab initio molecular dynamics (AIMD) has been applied to simulate models of single and mixed alkali silicate glasses with two different molar concentrations of alkali oxides. The structural environments and spatial distributions of alkali ions in the 10 simulated models with 20% and 30% of Li, Na, K and equal proportions of Li–Na and Na–K are studied in detail for subtle variations among the models. Quantum mechanical calculations of electronic structures, interatomic bonding, and mechanical and optical properties are carried out for each of the models, and the results are compared with available experimental observation and other simulations. The calculated findings are in good agreement with the experimental data. We have used the novel concept of using the total bond order density (TBOD), a quantum mechanical metric, to characterize internal cohesion in these glass models. The mixed alkali effect (MAE) is visible in the bulk mechanical properties but not obvious in other physical properties studied in this paper. We demonstrate that Li doping deviates from expected trend due to the much stronger Li–O bonding than those of Na and K doping. Our method is in contrast with current studies in alkali-doped silicate glasses based only on geometric characterizations.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC03-76SF00098

OSTI ID:: 1480257

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Vol. 121, Issue 40; ISSN 1089-5639

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 36 works

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References (76)

Mixed Alkali Effect in Glasses Swenson, Jan; Adams, Stefan Physical Review Letters, Vol. 90, Issue 15 https://doi.org/10.1103/PhysRevLett.90.155507	journal	April 2003
The Atomic Arrangement in Glass Zachariasen, W. H. Journal of the American Chemical Society, Vol. 54, Issue 10 https://doi.org/10.1021/ja01349a006	journal	October 1932
Magnetic resonance studies on radiation-induced point defects in mixed oxide glasses. II. Spin centers in alkali silicate glasses Shkrob, Ilya A.; Tadjikov, Boris M.; Trifunac, Alexander D. Journal of Non-Crystalline Solids, Vol. 262, Issue 1-3 https://doi.org/10.1016/S0022-3093(99)00669-9	journal	February 2000
Mixed alkali glasses — Their properties and uses Day, Delbert E. Journal of Non-Crystalline Solids, Vol. 21, Issue 3 https://doi.org/10.1016/0022-3093(76)90026-0	journal	August 1976
The mixed alkali effect in glass Isard, J. O. Journal of Non-Crystalline Solids, Vol. 1, Issue 3 https://doi.org/10.1016/0022-3093(69)90003-9	journal	April 1969
Structure and energetics in mixed-alkali-metal silicate glasses from molecular dynamics Huang, Chengde; Cormack, A. N. Journal of Materials Chemistry, Vol. 2, Issue 3 https://doi.org/10.1039/jm9920200281	journal	January 1992
Relation of Alkali Mobility and Mechanical Relaxation in Mixed-Alkali Silicate Glasses Fleming, James W.; Day, Delbert E. Journal of the American Ceramic Society, Vol. 55, Issue 4 https://doi.org/10.1111/j.1151-2916.1972.tb11255.x	journal	April 1972
Electrical and Mechanical Relaxations in a Mixed-Alkali Silicate Glass Higgins, T. J.; Boesch, L. P.; Volterra, V. Journal of the American Ceramic Society, Vol. 56, Issue 6 https://doi.org/10.1111/j.1151-2916.1973.tb12508.x	journal	June 1973
Heat Capacity and Structural Relaxation of Mixed-Alkali Glasses Moynihan, C. T.; Easteal, A. J.; Tran, D. C. Journal of the American Ceramic Society, Vol. 59, Issue 3-4 https://doi.org/10.1111/j.1151-2916.1976.tb09450.x	journal	March 1976
Elastic modulus of mixed alkali glass Matusita, K.; Sakka, S.; Osaka, A. Journal of Non-Crystalline Solids, Vol. 16, Issue 2 https://doi.org/10.1016/0022-3093(74)90135-5	journal	November 1974
Mechanical Relaxations in Mixed-Alkali Silicate Glasses: I, Results Shelby, James E.; Day, Delbert E. Journal of the American Ceramic Society, Vol. 52, Issue 4 https://doi.org/10.1111/j.1151-2916.1969.tb13358.x	journal	April 1969
Inorganic glasses, glass-forming liquids and amorphizing solids Greaves, G. N.; Sen, S. Advances in Physics, Vol. 56, Issue 1 https://doi.org/10.1080/00018730601147426	journal	January 2007
EXAFS and the structure of glass Greaves, G. N. Journal of Non-Crystalline Solids, Vol. 71, Issue 1-3 https://doi.org/10.1016/0022-3093(85)90289-3	journal	May 1985
Points of contact between theory and experiment: a comparison of molecular dynamics and neutron diffraction results Cao, Yuan; Cormack, Alastair N.; Clare, Alexis G. Journal of Non-Crystalline Solids, Vol. 177 https://doi.org/10.1016/0022-3093(94)90545-2	journal	November 1994
The structure of high-silica alkali-silicate glasses. A Raman spectroscopic investigation Matson, Dean W.; Sharma, Shiv K.; Philpotts, John A. Journal of Non-Crystalline Solids, Vol. 58, Issue 2-3 https://doi.org/10.1016/0022-3093(83)90032-7	journal	November 1983
The structural groups of alkali silicate glasses determined from 29Si MAS-NMR Maekawa, Hideki; Maekawa, Takashi; Kawamura, Katsuyuki Journal of Non-Crystalline Solids, Vol. 127, Issue 1 https://doi.org/10.1016/0022-3093(91)90400-Z	journal	January 1991
A structural basis for ionic diffusion in oxide glasses Greaves, G. N.; Gurman, S. J.; Catlow, C. R. A. Philosophical Magazine A, Vol. 64, Issue 5 https://doi.org/10.1080/01418619108204878	journal	November 1991
29Si T1 relaxation in alkali silicate glasses: a method for detecting glass-in-glass phase separation Mortuza, M. G.; Dupree, R.; Holland, D. Journal of Non-Crystalline Solids, Vol. 281, Issue 1-3 https://doi.org/10.1016/S0022-3093(00)00440-3	journal	March 2001
Combined double quantum NMR and MD simulation studies of network connectivities of binary Na2O·SiO2 glasses: new prospects and problems Olivier, L.; Yuan, X.; Cormack, A. N. Journal of Non-Crystalline Solids, Vol. 293-295 https://doi.org/10.1016/S0022-3093(01)00827-4	journal	November 2001
Channel Formation and Intermediate Range Order in Sodium Silicate Melts and Glasses Meyer, A.; Horbach, J.; Kob, W. Physical Review Letters, Vol. 93, Issue 2 https://doi.org/10.1103/PhysRevLett.93.027801	journal	July 2004
Cation Distribution in Mixed-Alkali Silicate Glasses. NMR Studies by ²³ Na−{ ⁷ Li} and ²³ Na−{ ⁶ Li} Spin Echo Double Resonance Gee, Becky; Eckert, Hellmut The Journal of Physical Chemistry, Vol. 100, Issue 9 https://doi.org/10.1021/jp9521722	journal	January 1996
Local cation environments in mixed alkali silicate glasses studied by multinuclear single and double resonance magic-angle spinning NMR Gee, Becky; Janssen, Michael; Eckert, Hellmut Journal of Non-Crystalline Solids, Vol. 215, Issue 1 https://doi.org/10.1016/S0022-3093(97)00037-9	journal	July 1997
Local structure of silicate glasses Greaves, G. N.; Fontaine, A.; Lagarde, P. Nature, Vol. 293, Issue 5834 https://doi.org/10.1038/293611a0	journal	October 1981
Mixed alkali effects in ionic conductors: a new model and computer simulations Bunde, A.; Ingram, M. D.; Maass, P. Journal of Non-Crystalline Solids, Vol. 131-133 https://doi.org/10.1016/0022-3093(91)90735-O	journal	June 1991
Elastic and dynamical properties of alkali-silicate glasses from computer simulations techniques Pedone, Alfonso; Malavasi, Gianluca; Cormack, Alastair N. Theoretical Chemistry Accounts, Vol. 120, Issue 4-6 https://doi.org/10.1007/s00214-008-0434-7	journal	March 2008
Contributions to the mixed-alkali effect in molecular dynamics simulations of alkali silicate glasses Lammert, Heiko; Heuer, Andreas Physical Review B, Vol. 72, Issue 21 https://doi.org/10.1103/PhysRevB.72.214202	journal	December 2005
Compositional dependence of the first sharp diffraction peaks in alkali silicate glasses: A molecular dynamics study Du, Jincheng; Corrales, L. René Journal of Non-Crystalline Solids, Vol. 352, Issue 30-31 https://doi.org/10.1016/j.jnoncrysol.2006.05.025	journal	September 2006
Molecular dynamics simulation of alkali‐silicate glass structures Tesar, A. A.; Varshneya, A. K. The Journal of Chemical Physics, Vol. 87, Issue 5 https://doi.org/10.1063/1.453034	journal	September 1987
Sodium and Lithium Environments in Single- and Mixed-Alkali Silicate Glasses. An ab Initio Molecular Orbital Study Uchino, Takashi; Yoko, Toshinobu The Journal of Physical Chemistry B, Vol. 103, Issue 11 https://doi.org/10.1021/jp984139w	journal	March 1999
Molecular dynamics simulation of thermodynamic and structural properties of silicate glass: Effect of the alkali oxide modifiers Jabraoui, H.; Achhal, E. M.; Hasnaoui, A. Journal of Non-Crystalline Solids, Vol. 448 https://doi.org/10.1016/j.jnoncrysol.2016.06.030	journal	September 2016
Reactive Molecular Dynamics Simulations of Sodium Silicate Glasses - Toward an Improved Understanding of the Structure Yu, Yingtian; Wang, Bu; Wang, Mengyi International Journal of Applied Glass Science, Vol. 8, Issue 3 https://doi.org/10.1111/ijag.12248	journal	November 2016
Structural and electronic properties of the sodium tetrasilicate glass ${Na}_{2} {Si}_{4} O_{9}$ from classical and ab initio molecular dynamics simulations Ispas, Simona; Benoit, Magali; Jund, Philippe Physical Review B, Vol. 64, Issue 21 https://doi.org/10.1103/PhysRevB.64.214206	journal	November 2001
Structure, dynamics, and electronic properties of lithium disilicate melt and glass Du, Jincheng; Corrales, L. Rene The Journal of Chemical Physics, Vol. 125, Issue 11 https://doi.org/10.1063/1.2345060	journal	September 2006
Stabilization of body-centred cubic iron under inner-core conditions Belonoshko, Anatoly B.; Lukinov, Timofei; Fu, Jie Nature Geoscience, Vol. 10, Issue 4 https://doi.org/10.1038/ngeo2892	journal	February 2017
Ab-initio simulations of materials using VASP: Density-functional theory and beyond Hafner, Jürgen Journal of Computational Chemistry, Vol. 29, Issue 13 https://doi.org/10.1002/jcc.21057	journal	October 2008
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
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
Electronic structures and physical properties of Na ₂ O doped silicate glass Baral, Khagendra; Ching, Wai-Yim Journal of Applied Physics, Vol. 121, Issue 24 https://doi.org/10.1063/1.4987033	journal	June 2017
Microscopic Calculation of Localized Electron States in an Intrinsic Glass Ching, W. Y. Physical Review Letters, Vol. 46, Issue 9 https://doi.org/10.1103/PhysRevLett.46.607	journal	March 1981
Structure and properties of the low-density phase ι-Al $_{2}$ O $_{3}$ from first principles Aryal, Sitaram; Rulis, Paul; Ouyang, Lizhi Physical Review B, Vol. 84, Issue 17 https://doi.org/10.1103/PhysRevB.84.174123	journal	November 2011
Densification of a continuous random network model of amorphous SiO ₂ glass Li, Neng; Sakidja, Ridwan; Aryal, Sitaram Phys. Chem. Chem. Phys., Vol. 16, Issue 4 https://doi.org/10.1039/C3CP53192A	journal	January 2014
Ab initio Modeling of the Electronic Structures and Physical Properties of a‐Si _{1− x} Ge _x O ₂ Glass ( x = 0 to 1) Baral, Khagendra; Adhikari, Puja; Ching, Wai‐Yim Journal of the American Ceramic Society, Vol. 99, Issue 11 https://doi.org/10.1111/jace.14386	journal	July 2016
Ab initio calculations of thermomechanical properties and electronic structure of vitreloy $Z r_{41.2} T i_{13.8} C u_{12.5} N i_{10} B e_{22.5}$ Hunca, Batu; Dharmawardhana, Chamila; Sakidja, Ridwan Physical Review B, Vol. 94, Issue 14 https://doi.org/10.1103/PhysRevB.94.144207	journal	October 2016
Electronic Structure Methods for Complex Materials Ching, Wai-Yim; Rulis, Paul https://doi.org/10.1093/acprof:oso/9780199575800.001.0001	book	May 2012
Ab Initio Calculation of Elastic Constants of Ceramic Crystals Yao, Hongzhi; Ouyang, Lizhi; Ching, Wai-Yim Journal of the American Ceramic Society, Vol. 90, Issue 10 https://doi.org/10.1111/j.1551-2916.2007.01931.x	journal	October 2007
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
Theoretical Studies of the Electronic Properties of Ceramic Materials Ching, W. Y. Journal of the American Ceramic Society, Vol. 73, Issue 11 https://doi.org/10.1111/j.1151-2916.1990.tb06430.x	journal	November 1990
Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I Mulliken, R. S. The Journal of Chemical Physics, Vol. 23, Issue 10 https://doi.org/10.1063/1.1740588	journal	October 1955
Electronic Population Analysis on LCAO–MO Molecular Wave Functions. II. Overlap Populations, Bond Orders, and Covalent Bond Energies Mulliken, R. S. The Journal of Chemical Physics, Vol. 23, Issue 10 https://doi.org/10.1063/1.1740589	journal	October 1955
Sum Rules, Kramers-Kronig Relations, and Transport Coefficients in Charged Systems Martin, Paul C. Physical Review, Vol. 161, Issue 1 https://doi.org/10.1103/PhysRev.161.143	journal	September 1967
Thermal Conductivity and Specific Heat of Noncrystalline Solids Zeller, R. C.; Pohl, R. O. Physical Review B, Vol. 4, Issue 6 https://doi.org/10.1103/PhysRevB.4.2029	journal	September 1971
The density of alkali silicate glasses in relation to the microstructure Doweidar, H. Journal of Non-Crystalline Solids, Vol. 194, Issue 1-2 https://doi.org/10.1016/0022-3093(95)00489-0	journal	January 1996
A Si K-edge EXAFS/XANES study of sodium silicate glasses Henderson, G. S. Journal of Non-Crystalline Solids, Vol. 183, Issue 1-2 https://doi.org/10.1016/0022-3093(94)00651-2	journal	April 1995
A New Self-Consistent Empirical Interatomic Potential Model for Oxides, Silicates, and Silica-Based Glasses Pedone, Alfonso; Malavasi, Gianluca; Menziani, M. Cristina The Journal of Physical Chemistry B, Vol. 110, Issue 24 https://doi.org/10.1021/jp0611018	journal	June 2006
The medium range structure of sodium silicate glasses: a molecular dynamics simulation Du, J.; Cormack, A. N. Journal of Non-Crystalline Solids, Vol. 349 https://doi.org/10.1016/j.jnoncrysol.2004.08.264	journal	December 2004
Insight into Elastic Properties of Binary Alkali Silicate Glasses; Prediction and Interpretation through Atomistic Simulation Techniques Pedone, Alfonso; Malavasi, Gianluca; Cormack, Alastair N. Chemistry of Materials, Vol. 19, Issue 13 https://doi.org/10.1021/cm062619r	journal	June 2007
The structure of vitreous silica Mozzi, R. L.; Warren, B. E. Journal of Applied Crystallography, Vol. 2, Issue 4 https://doi.org/10.1107/S0021889869006868	journal	October 1969
Amorphous silica studied by high energy X-ray diffraction Poulsen, H. F.; Neuefeind, J.; Neumann, H. -B. Journal of Non-Crystalline Solids, Vol. 188, Issue 1-2 https://doi.org/10.1016/0022-3093(95)00095-X	journal	July 1995
Correlated structural distributions in silica glass Clark, Ted M.; Grandinetti, Philip J.; Florian, Pierre Physical Review B, Vol. 70, Issue 6 https://doi.org/10.1103/PhysRevB.70.064202	journal	August 2004
NMR determinations of Si O Si bond angle distributions in silica Pettifer, R. F.; Dupree, R.; Farnan, I. Journal of Non-Crystalline Solids, Vol. 106, Issue 1-3 https://doi.org/10.1016/0022-3093(88)90299-2	journal	December 1988
Neutron scattering from vitreous silica IV. Time-of-flight diffraction Grimley, David I.; Wright, Adrian C.; Sinclair, Roger N. Journal of Non-Crystalline Solids, Vol. 119, Issue 1 https://doi.org/10.1016/0022-3093(90)90240-M	journal	March 1990
Bond angle distribution in amorphous germania and silica Neuefeind, Jörg; Liss, K. -D. Berichte der Bunsengesellschaft für physikalische Chemie, Vol. 100, Issue 8 https://doi.org/10.1002/bbpc.19961000812	journal	August 1996
Determination of the Si–O–Si bond angle distribution in vitreous silica by magic angle spinning NMR Dupree, E.; Pettifer, R. F. Nature, Vol. 308, Issue 5959 https://doi.org/10.1038/308523a0	journal	April 1984
Quantification of the disorder in network-modified silicate glasses Farnan, I.; Grandinetti, P. J.; Baltisberger, J. H. Nature, Vol. 358, Issue 6381 https://doi.org/10.1038/358031a0	journal	July 1992
Structural, electronic and optical properties of a large random network model of amorphous SiO2 glass Li, Neng; Ching, Wai-Yim Journal of Non-Crystalline Solids, Vol. 383 https://doi.org/10.1016/j.jnoncrysol.2013.04.049	journal	January 2014
Electronic structure and optical properties of amorphous GeO2 in comparison to amorphous SiO2 Walker, Benjamin; Dharmawardhana, Chamila C.; Dari, Naseer Journal of Non-Crystalline Solids, Vol. 428 https://doi.org/10.1016/j.jnoncrysol.2015.08.018	journal	November 2015
The electronic structure of SiO2: A review of recent spectroscopic and theoretical advances Griscom, D. L. Journal of Non-Crystalline Solids, Vol. 24, Issue 2 https://doi.org/10.1016/0022-3093(77)90046-1	journal	July 1977
Self-energy operators and exchange-correlation potentials in semiconductors Godby, R. W.; Schlüter, M.; Sham, L. J. Physical Review B, Vol. 37, Issue 17 https://doi.org/10.1103/PhysRevB.37.10159	journal	June 1988
Role of interatomic bonding in the mechanical anisotropy and interlayer cohesion of CSH crystals Dharmawardhana, C. C.; Misra, A.; Aryal, S. Cement and Concrete Research, Vol. 52 https://doi.org/10.1016/j.cemconres.2013.05.009	journal	October 2013
Quantum Mechanical Metric for Internal Cohesion in Cement Crystals Dharmawardhana, C. C.; Misra, A.; Ching, Wai-Yim Scientific Reports, Vol. 4, Issue 1 https://doi.org/10.1038/srep07332	journal	December 2014
Vacuum ultraviolet absorption in alkali doped fused silica and silicate glasses Sigel, G. H. Journal of Physics and Chemistry of Solids, Vol. 32, Issue 10 https://doi.org/10.1016/S0022-3697(71)80232-9	journal	January 1971
Ultraviolet spectra of silicate glasses: A review of some experimental evidence Siegel, G. H. Journal of Non-Crystalline Solids, Vol. 13, Issue 3 https://doi.org/10.1016/0022-3093(74)90002-7	journal	March 1974
Ab initio molecular orbital calculations on the electronic structure of sodium silicate glasses Uchino, Takashi; Iwasaki, Matae; Sakka, Tetsuo The Journal of Physical Chemistry, Vol. 95, Issue 14 https://doi.org/10.1021/j100167a021	journal	July 1991
Composition dependent structure and elasticity of lithium silicate glasses: Effect of ZrO2 additive and the combination of alkali silicate glasses Lin, Chung-Cherng; Shen, Pouyan; Chang, H. M. Journal of the European Ceramic Society, Vol. 26, Issue 16 https://doi.org/10.1016/j.jeurceramsoc.2006.01.010	journal	January 2006
Elastic Properties and Short-to Medium-Range Order in Glasses Rouxel, Tanguy Journal of the American Ceramic Society, Vol. 90, Issue 10 https://doi.org/10.1111/j.1551-2916.2007.01945.x	journal	October 2007

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