Ab initio molecular dynamics simulation of Na-doped aluminosilicate glasses and glass-water interaction

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

doi:10.1063/1.5092617

Title: Ab initio molecular dynamics simulation of Na-doped aluminosilicate glasses and glass-water interaction

Abstract

The structure and properties of sodium aluminosilicate (NAS) glasses are investigated using ab initio molecular dynamics and density functional calculations. Four NAS glass models of about 700 atoms with composition (SiO₂)_0.6(Al₂O₃)_0.4-x(Na₂O)_x with Na/Al ratio R = 0.0, 0.5, 1.0 and 1.5 are constructed corresponding to x = 0, 0.135, 0.20 and 0.24. Detailed information on network coordination, electronic structure, interatomic bonding and partial charge distribution, mechanical and optical properties of these models are presented and fully analyzed. The structural details for each R are discussed in terms of short- and intermediate-range order manifested in the coordination number, atomic pair and bond angle distributions. It is shown that the mechanical strength of NAS glasses decreases with increasing Na content, indicating that pure aluminosilicate glass is stronger than the alkali-doped glasses. We use the novel concept of total bond order density to characterize the internal cohesion of the NAS glasses. In the case of R = 1 NAS model, 12 water molecules are added to investigate the solvation effect and hydrolysis in NAS glass.

Authors:

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

^[1]

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

Publication Date:: Tue Jul 23 00:00:00 EDT 2019

Research Org.:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, San Diego, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC)

OSTI Identifier:: 1577590

Grant/Contract Number:: AC03-76SF00098

Resource Type:: Accepted Manuscript

Journal Name:: AIP Advances

Additional Journal Information:: Journal Volume: 9; Journal Issue: 7; Journal ID: ISSN 2158-3226

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE

Citation Formats


                    Baral, Khagendra, Li, Aize, and Ching, Wai-Yim. Ab initio molecular dynamics simulation of Na-doped aluminosilicate glasses and glass-water interaction.  United States: N. p., 2019. 
Web.  doi:10.1063/1.5092617.

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                    Baral, Khagendra, Li, Aize, & Ching, Wai-Yim. Ab initio molecular dynamics simulation of Na-doped aluminosilicate glasses and glass-water interaction.  United States.  https://doi.org/10.1063/1.5092617

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                    Baral, Khagendra, Li, Aize, and Ching, Wai-Yim. Tue .  
"Ab initio molecular dynamics simulation of Na-doped aluminosilicate glasses and glass-water interaction".  United States.  https://doi.org/10.1063/1.5092617.  https://www.osti.gov/servlets/purl/1577590.

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@article{osti_1577590,

  title        = {Ab initio molecular dynamics simulation of Na-doped aluminosilicate glasses and glass-water interaction},

  author       = {Baral, Khagendra and Li, Aize and Ching, Wai-Yim},

  abstractNote = {The structure and properties of sodium aluminosilicate (NAS) glasses are investigated using ab initio molecular dynamics and density functional calculations. Four NAS glass models of about 700 atoms with composition (SiO2)0.6(Al2O3)0.4-x(Na2O)x with Na/Al ratio R = 0.0, 0.5, 1.0 and 1.5 are constructed corresponding to x = 0, 0.135, 0.20 and 0.24. Detailed information on network coordination, electronic structure, interatomic bonding and partial charge distribution, mechanical and optical properties of these models are presented and fully analyzed. The structural details for each R are discussed in terms of short- and intermediate-range order manifested in the coordination number, atomic pair and bond angle distributions. It is shown that the mechanical strength of NAS glasses decreases with increasing Na content, indicating that pure aluminosilicate glass is stronger than the alkali-doped glasses. We use the novel concept of total bond order density to characterize the internal cohesion of the NAS glasses. In the case of R = 1 NAS model, 12 water molecules are added to investigate the solvation effect and hydrolysis in NAS glass.},

  doi          = {10.1063/1.5092617},

  journal      = {AIP Advances},

  number       = 7,

  volume       = 9,

  place        = {United States},

  year         = {Tue Jul 23 00:00:00 EDT 2019},

  month        = {Tue Jul 23 00:00:00 EDT 2019}

}

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Works referenced in this record:

A study of the structural role of water in hydrous silica glass using cross-polarisation magic angle spinning NMR
journal, October 1987

Farnan, I.; Kohn, S. C.; Dupree, R.
Geochimica et Cosmochimica Acta, Vol. 51, Issue 10
DOI: 10.1016/0016-7037(87)90165-7

Structural Analysis of SiO2-Al2O3 Glasses
journal, February 1982

Morikawa, Hideki; Miwa, Shin-Ichi; Miyake, Michihiro
Journal of the American Ceramic Society, Vol. 65, Issue 2
DOI: 10.1111/j.1151-2916.1982.tb10361.x

X-ray photoemission spectroscopy studies of soda aluminosilicate glasses
journal, October 1980

Lam, D. J.; Paulikas, A. P.; Veal, B. W.
Journal of Non-Crystalline Solids, Vol. 42, Issue 1-3
DOI: 10.1016/0022-3093(80)90006-x

Berechnung der Fließgrenze von Mischkristallen auf Grund der Plastizitätsbedingung für Einkristalle .
journal, January 1929

Reuss, A.
ZAMM - Zeitschrift für Angewandte Mathematik und Mechanik, Vol. 9, Issue 1
DOI: 10.1002/zamm.19290090104

Structure, dynamics, and electronic properties of lithium disilicate melt and glass
journal, September 2006

Du, Jincheng; Corrales, L. Rene
The Journal of Chemical Physics, Vol. 125, Issue 11
DOI: 10.1063/1.2345060

Ab-initio simulations of materials using VASP: Density-functional theory and beyond
journal, October 2008

Hafner, Jürgen
Journal of Computational Chemistry, Vol. 29, Issue 13
DOI: 10.1002/jcc.21057

Quantum Mechanical Metric for Internal Cohesion in Cement Crystals
journal, December 2014

Dharmawardhana, C. C.; Misra, A.; Ching, Wai-Yim
Scientific Reports, Vol. 4, Issue 1
DOI: 10.1038/srep07332

The role of H 2 O in silicate melts; II, Thermodynamic and phase relations in the system NaAlSi 3 O 8 -H 2 O to 10 kilobars, 700 degrees to 1100 degrees C
journal, October 1974

Burnham, C. W.; Davis, N. F.
American Journal of Science, Vol. 274, Issue 8
DOI: 10.2475/ajs.274.8.902

The Elastic Behaviour of a Crystalline Aggregate
journal, May 1952

Hill, R.
Proceedings of the Physical Society. Section A, Vol. 65, Issue 5
DOI: 10.1088/0370-1298/65/5/307

Molecular dynamics simulation of sodium aluminosilicate glass structures and glass surface-water reactions using the reactive force field (ReaxFF)
journal, May 2018

Dongol, R.; Wang, L.; Cormack, A. N.
Applied Surface Science, Vol. 439
DOI: 10.1016/j.apsusc.2017.12.180

Atomic-Scale Quantification of Interfacial Binding between Peptides and Inorganic Crystals: The Case of Calcium Carbonate Binding Peptide on Aragonite
journal, December 2017

Poudel, Lokendra; Tamerler, Candan; Misra, Anil
The Journal of Physical Chemistry C, Vol. 121, Issue 51
DOI: 10.1021/acs.jpcc.7b10004

Ab initio Modeling of the Electronic Structures and Physical Properties of a‐Si _{1− x} Ge _x O ₂ Glass ( x = 0 to 1)
journal, July 2016

Baral, Khagendra; Adhikari, Puja; Ching, Wai‐Yim
Journal of the American Ceramic Society, Vol. 99, Issue 11
DOI: 10.1111/jace.14386

Ab Initio Calculation of Elastic Constants of Ceramic Crystals
journal, October 2007

Yao, Hongzhi; Ouyang, Lizhi; Ching, Wai-Yim
Journal of the American Ceramic Society, Vol. 90, Issue 10
DOI: 10.1111/j.1551-2916.2007.01931.x

Chemical durability of peraluminous glasses for nuclear waste conditioning
journal, March 2018

Piovesan, Victor; Bardez-Giboire, Isabelle; Fournier, Maxime
npj Materials Degradation, Vol. 2, Issue 1
DOI: 10.1038/s41529-018-0028-3

Water and magmas; a mixing model
journal, August 1975

Burnham, C. Wayne
Geochimica et Cosmochimica Acta, Vol. 39, Issue 8
DOI: 10.1016/0016-7037(75)90050-2

Structure of mineral glasses—II. The SiO2NaAlSiO4 join
journal, September 1979

Taylor, Mark; Brown, Gordon E.
Geochimica et Cosmochimica Acta, Vol. 43, Issue 9
DOI: 10.1016/0016-7037(79)90141-8

Understanding the atomistic origin of hydration effects in single and mixed bulk alkali-silicate glasses
journal, July 2018

Baral, Khagendra; Li, Aize; Ching, Wai-Yim
Journal of the American Ceramic Society, Vol. 102, Issue 1
DOI: 10.1111/jace.15917

Electronic Structure Methods for Complex Materials
book, May 2012

Ching, Wai-Yim; Rulis, Paul
DOI: 10.1093/acprof:oso/9780199575800.001.0001

Sodium Environments in Dry and Hydrous Albite Glasses: Improved 23Na Solid State NMR Data and Their Implications for Water Dissolution Mechanisms
journal, January 1998

Kohn, S. C.; Smith, M. E.; Dirken, P. J.
Geochimica et Cosmochimica Acta, Vol. 62, Issue 1
DOI: 10.1016/s0016-7037(97)00318-9

High-resolution aluminum-27 NMR of aluminosilicates
journal, April 1986

Lippmaa, E.; Samoson, A.; Magi, M.
Journal of the American Chemical Society, Vol. 108, Issue 8
DOI: 10.1021/ja00268a002

Direct calculation of Young's moidulus of glass
journal, May 1973

Makishima, A.; Mackenzie, J. D.
Journal of Non-Crystalline Solids, Vol. 12, Issue 1
DOI: 10.1016/0022-3093(73)90053-7

XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals
journal, August 1954

Pugh, S. F.
The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, Vol. 45, Issue 367
DOI: 10.1080/14786440808520496

Systems approach to nuclear waste glass development
journal, July 1986

Jantzen, C. M.
Journal of Non-Crystalline Solids, Vol. 84, Issue 1-3
DOI: 10.1016/0022-3093(86)90780-5

Fluorine Environment in Bioactive Glasses: ab Initio Molecular Dynamics Simulations
journal, March 2011

Christie, Jamieson K.; Pedone, Alfonso; Menziani, Maria Cristina
The Journal of Physical Chemistry B, Vol. 115, Issue 9
DOI: 10.1021/jp110788h

Silicon-29 MAS NMR investigation of the sodium oxide-alumina-silica glasses
journal, September 1991

Maekawa, Hideki; Maekawa, Takashi; Kawamura, Katsuyuki
The Journal of Physical Chemistry, Vol. 95, Issue 18
DOI: 10.1021/j100171a016

Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
journal, February 2020

Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna
Scientific Reports, Vol. 10, Issue 1
DOI: 10.1038/s41598-020-58835-5

Molecular Dynamics Simulations of Alumina Addition in Sodium Silicate Glasses
journal, August 2000

Montorsi, M.; Menziani, M. C.; Leonelli, C.
Molecular Simulation, Vol. 24, Issue 1-3
DOI: 10.1080/08927020008024193

Polymorphic transitions in single crystals: A new molecular dynamics method
journal, December 1981

Parrinello, M.; Rahman, A.
Journal of Applied Physics, Vol. 52, Issue 12
DOI: 10.1063/1.328693

Molecular Orbital Calculation of 27 Al and 29 Si NMR Parameters in Q 3 and Q 4 Aluminosilicate Molecules and Implications for the Interpretation of Hydrous Aluminosilicate Glass NMR Spectra
journal, April 1997

Sykes, Dan; Kubicki, J. D.; Farrar, Thomas C.
The Journal of Physical Chemistry A, Vol. 101, Issue 14
DOI: 10.1021/jp963891z

Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
journal, May 2021

Chen, Ruyi; Cui, Qirui; Liao, Liyang
Nature Communications, Vol. 12, Issue 1
DOI: 10.1038/s41467-021-23414-3

Towards Ultrastrong Glasses
journal, September 2011

Wondraczek, Lothar; Mauro, John C.; Eckert, Jürgen
Advanced Materials, Vol. 23, Issue 39
DOI: 10.1002/adma.201102795

In support of a depolymerization model for water in sodium aluminosilicate glasses:
journal, March 2000

Zeng, Qiang; Nekvasil, Hanna; Grey, Clare P.
Geochimica et Cosmochimica Acta, Vol. 64, Issue 5
DOI: 10.1016/s0016-7037(99)00352-x

EXAFS study of the coordination environment of aluminum in a series of silica-rich glasses and selected minerals within the Na2OAl2O3SiO2 system
journal, November 1985

McKeown, D. A.; Waychunas, G. A.; Brown, G. E.
Journal of Non-Crystalline Solids, Vol. 74, Issue 2-3
DOI: 10.1016/0022-3093(85)90079-1

Raman studies of Al coordination in silica-rich sodium aluminosilicate glasses and some related minerals
journal, November 1984

McKeown, D. A.; Galeener, F. L.; Brown, G. E.
Journal of Non-Crystalline Solids, Vol. 68, Issue 2-3
DOI: 10.1016/0022-3093(84)90017-6

The Structure of Aluminosilicate Glasses: High-Resolution ¹⁷ O and ²⁷ Al MAS and 3QMAS NMR Study
journal, May 2000

Lee, Sung Keun; Stebbins, Jonathan F.
The Journal of Physical Chemistry B, Vol. 104, Issue 17
DOI: 10.1021/jp994273w

Composition – structure – property relationships in alkali aluminosilicate glasses: A combined experimental – computational approach towards designing functional glasses
journal, February 2019

Ren, Mengguo; Cheng, Justin Y.; Jaccani, Siva Priya
Journal of Non-Crystalline Solids, Vol. 505
DOI: 10.1016/j.jnoncrysol.2018.10.053

XPS measurements and structural aspects of silicate and phosphate glasses
journal, October 1980

Brückner, R.; Chun, H. -U; Goretzki, H.
Journal of Non-Crystalline Solids, Vol. 42, Issue 1-3
DOI: 10.1016/0022-3093(80)90007-1

The influence of water on the structure of hydrous sodium tetrasilicate glasses
journal, August 1998

Zotov, Nikolay; Keppler, Hans
American Mineralogist, Vol. 83, Issue 7-8
DOI: 10.2138/am-1998-7-814

Properties of Soda Aluminosilicate Glasses: II, Internal Friction
journal, October 1962

Day, Delbert E.; Rindone, Guy E.
Journal of the American Ceramic Society, Vol. 45, Issue 10
DOI: 10.1111/j.1151-2916.1962.tb11041.x

First-principles study of a sodium borosilicate glass-former. I. The liquid state
journal, April 2015

Pedesseau, Laurent; Ispas, Simona; Kob, Walter
Physical Review B, Vol. 91, Issue 13
DOI: 10.1103/physrevb.91.134201

Solid-state NMR Evidence of 4-, 5, and 6-Fold Aluminum Sites in Roller-Quenched SiO2-A12O3 Glasses
journal, January 1987

Risbud, Subhash H.; Kirkpatrick, R. James; Taglialavore, Antoni P.
Journal of the American Ceramic Society, Vol. 70, Issue 1
DOI: 10.1111/j.1151-2916.1987.tb04859.x

The physics of chemical strengthening of glass: Room for a new view
journal, October 2010

Varshneya, Arun K.
Journal of Non-Crystalline Solids, Vol. 356, Issue 44-49
DOI: 10.1016/j.jnoncrysol.2010.05.010

H2O speciation in float glass and soda lime silica glass
journal, May 2006

Stuke, A.; Behrens, H.; Schmidt, B. C.
Chemical Geology, Vol. 229, Issue 1-3
DOI: 10.1016/j.chemgeo.2006.01.012

Influence of Small Additions of Al 2 O 3 on the Properties of the Na 2 O·3SiO 2 Glass
journal, February 2001

Leonelli, C.; Lusvardi, G.; Montorsi, M.
The Journal of Physical Chemistry B, Vol. 105, Issue 5
DOI: 10.1021/jp0018908

A multinuclear magnetic resonance study of the structure of hydrous albite glasses
journal, November 1989

Kohn, S. C.; Dupree, R.; Smith, M. E.
Geochimica et Cosmochimica Acta, Vol. 53, Issue 11
DOI: 10.1016/0016-7037(89)90169-5

Volatiles in silicate melts at high pressure and temperature
journal, December 1986

Mysen, Bjørn O.; Virgo, David
Chemical Geology, Vol. 57, Issue 3-4
DOI: 10.1016/0009-2541(86)90056-2

Infrared Spectra of a Water-Containing Glass
journal, September 1980

Bartholomew, R. F.; Butler, B. L.; Hoover, H. L.
Journal of the American Ceramic Society, Vol. 63, Issue 9-10
DOI: 10.1111/j.1151-2916.1980.tb10748.x

Computational Study of a Heterostructural Model of Type I Collagen and Implementation of an Amino Acid Potential Method Applicable to Large Proteins
journal, February 2014

Eifler, Jay; Rulis, Paul; Tai, Rex
Polymers, Vol. 6, Issue 2
DOI: 10.3390/polym6020491

A DFT-Based Aspherical Ion Model for Sodium Aluminosilicate Glasses and Melts
journal, October 2016

Ishii, Yoshiki; Salanne, Mathieu; Charpentier, Thibault
The Journal of Physical Chemistry C, Vol. 120, Issue 42
DOI: 10.1021/acs.jpcc.6b08052

Electronic structures and physical properties of Na ₂ O doped silicate glass
journal, June 2017

Baral, Khagendra; Ching, Wai-Yim
Journal of Applied Physics, Vol. 121, Issue 24
DOI: 10.1063/1.4987033

Proton Environments in Hydrous Aluminosilicate Glasses: A 1 H MAS, 1 H/ 27 Al, and 1 H/ 23 Na TRAPDOR NMR Study
journal, September 1999

Zeng, Qiang; Nekvasil, Hanna; Grey, Clare P.
The Journal of Physical Chemistry B, Vol. 103, Issue 35
DOI: 10.1021/jp990726l

Fivefold-coordinated aluminum in tectosilicate glasses observed by triple quantum MAS NMR
journal, October 2000

Toplis, Michael J.; Kohn, Simon C.; Smith, Mark E.
American Mineralogist, Vol. 85, Issue 10
DOI: 10.2138/am-2000-1031

A unified formulation of the constant temperature molecular dynamics methods
journal, July 1984

Nosé, Shuichi
The Journal of Chemical Physics, Vol. 81, Issue 1
DOI: 10.1063/1.447334

Structure of Sodium Aluminosilicate Glass Surfaces
journal, September 1992

Zirl, David M.; Garofalini, Stephen H.
Journal of the American Ceramic Society, Vol. 75, Issue 9
DOI: 10.1111/j.1151-2916.1992.tb05585.x

Structure of Sodium Aluminosilicate Glasses : X-Ray Photoelectron Spectroscopy
journal, December 1985

Tasker, G. W.; Uhlmann, D. R.; Onorato, P. I. K.
Le Journal de Physique Colloques, Vol. 46, Issue C8
DOI: 10.1051/jphyscol:1985840

Electronic Population Analysis on LCAO–MO Molecular Wave Functions. II. Overlap Populations, Bond Orders, and Covalent Bond Energies
journal, October 1955

Mulliken, R. S.
The Journal of Chemical Physics, Vol. 23, Issue 10
DOI: 10.1063/1.1740589

Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I
journal, October 1955

Mulliken, R. S.
The Journal of Chemical Physics, Vol. 23, Issue 10
DOI: 10.1063/1.1740588

Structure of Sodium Aluminosilicate Melts Containing at Least 50 mole % SiO 2 at 1500°C
journal, April 1966

Riebling, E. F.
The Journal of Chemical Physics, Vol. 44, Issue 8
DOI: 10.1063/1.1727145

High-Resolution Multinuclear NMR Structural Study of Binary Aluminosilicate and Other Related Glasses
journal, June 2004

Sen, S.; Youngman, R. E.
The Journal of Physical Chemistry B, Vol. 108, Issue 23
DOI: 10.1021/jp031348u

Convergence acceleration of iterative sequences. the case of scf iteration
journal, July 1980

Pulay, Péter
Chemical Physics Letters, Vol. 73, Issue 2
DOI: 10.1016/0009-2614(80)80396-4

Bridging and Nonbridging Oxygen Atoms in Alkali Aluminosilicate Glasses
journal, June 1985

Onorato, Paulette I. K.; Alexander, Michael N.; Struck, Charles W.
Journal of the American Ceramic Society, Vol. 68, Issue 6
DOI: 10.1111/j.1151-2916.1985.tb15223.x

Structure and properties of sodium aluminosilicate glasses from molecular dynamics simulations
journal, July 2013

Xiang, Ye; Du, Jincheng; Smedskjaer, Morten M.
The Journal of Chemical Physics, Vol. 139, Issue 4
DOI: 10.1063/1.4816378

A molecular dynamics method for simulations in the canonical ensemble
journal, June 1984

Nosé, Shūichi
Molecular Physics, Vol. 52, Issue 2
DOI: 10.1080/00268978400101201

Ab Initio Modeling of Structure and Properties of Single and Mixed Alkali Silicate Glasses
journal, October 2017

Baral, Khagendra; Li, Aize; Ching, Wai-Yim
The Journal of Physical Chemistry A, Vol. 121, Issue 40
DOI: 10.1021/acs.jpca.7b06530

Water in glass
journal, August 1985

Tomozawa, Minoru
Journal of Non-Crystalline Solids, Vol. 73, Issue 1-3
DOI: 10.1016/0022-3093(85)90346-1

Aluminum Oxide Anomaly and Structure Model of Alkali Aluminosilicate Glasses
journal, April 1987

Osaka, Akiyoshi; Ono, Masayuki; Takahashi, Katsuaki
Journal of the American Ceramic Society, Vol. 70, Issue 4
DOI: 10.1111/j.1151-2916.1987.tb04975.x

Properties of Soda Aluminosilicate Glasses: I, Refractive Index, Density, Molar Refractivity, and Infrared Absorption Spectra
journal, October 1962

Day, Delbert E.; Rindone, Guy E.
Journal of the American Ceramic Society, Vol. 45, Issue 10
DOI: 10.1111/j.1151-2916.1962.tb11040.x

Structure of Sodium Aluminosilicate Glasses
journal, October 1990

Zirl, David M.; Garofalini, Stephen H.
Journal of the American Ceramic Society, Vol. 73, Issue 10
DOI: 10.1111/j.1151-2916.1990.tb06685.x

Molecular mechanisms for corrosion of silica and silicate glasses
journal, November 1994

Bunker, B. C.
Journal of Non-Crystalline Solids, Vol. 179
DOI: 10.1016/0022-3093(94)90708-0

Amorphization-induced surface electronic states modulation of cobaltous oxide nanosheets for lithium-sulfur batteries
journal, May 2021

Li, Ruilong; Rao, Dewei; Zhou, Jianbin
Nature Communications, Vol. 12, Issue 1
DOI: 10.1038/s41467-021-23349-9

Structure of SiO2–Al2O3 glasses: Combined X-ray diffraction, IR and Raman studies
journal, May 2005

Okuno, Masayuki; Zotov, Nikolay; Schmücker, Martin
Journal of Non-Crystalline Solids, Vol. 351, Issue 12-13
DOI: 10.1016/j.jnoncrysol.2005.01.014

NMR evidence for excess non-bridging oxygen in an aluminosilicate glass
journal, November 1997

Stebbins, Jonathan F.; Xu, Zhi
Nature, Vol. 390, Issue 6655
DOI: 10.1038/36312

Effect of Composition on the Mechanical Properties of Aluminosilicate and Borosilicate Glasses
journal, January 1978

Eagan, Robert J.; Swearekgen, J. C.
Journal of the American Ceramic Society, Vol. 61, Issue 1-2
DOI: 10.1111/j.1151-2916.1978.tb09222.x

Properties of Soda Aluminosilicate Glasses: V, Low-Temperature Viscosities*
journal, December 1970

Taylor, T. D.; Rindone, G. E.
Journal of the American Ceramic Society, Vol. 53, Issue 12
DOI: 10.1111/j.1151-2916.1970.tb12044.x

Crack-resistant Al2O3–SiO2 glasses
journal, April 2016

Rosales-Sosa, Gustavo A.; Masuno, Atsunobu; Higo, Yuji
Scientific Reports, Vol. 6, Issue 1
DOI: 10.1038/srep23620

Chemical Strengthening of Glass: Lessons Learned and Yet To Be Learned: Chemical Strengthening of Glass
journal, March 2010

Varshneya, Arun K.
International Journal of Applied Glass Science, Vol. 1, Issue 2
DOI: 10.1111/j.2041-1294.2010.00010.x

Effect of water and network connectivity on glass elasticity and melt fragility
journal, May 2013

Malfait, Wim J.; Sanchez-Valle, Carmen
Chemical Geology, Vol. 346
DOI: 10.1016/j.chemgeo.2012.04.034

Volatiles in silicate melts at high pressure and temperature
journal, December 1986

Mysen, Bjørn O.; Virgo, David
Chemical Geology, Vol. 57, Issue 3-4
DOI: 10.1016/0009-2541(86)90057-4

Model for Leaching Behavior of Aluminosilicate Glasses Developed as Matrices for Immobilizing High-Level Wastes
journal, August 1984

Harvey, K. B.; Litke, C. D.
Journal of the American Ceramic Society, Vol. 67, Issue 8
DOI: 10.1111/j.1151-2916.1984.tb19169.x

The distribution of sodium ions in aluminosilicate glasses: a high-field Na-23 MAS and 3Q MAS NMR study
journal, May 2003

Lee, Sung Keun; Stebbins, Jonathan F.
Geochimica et Cosmochimica Acta, Vol. 67, Issue 9
DOI: 10.1016/S0016-7037(03)00026-7

Structural, electronic and optical properties of a large random network model of amorphous SiO2 glass
journal, January 2014

Li, Neng; Ching, Wai-Yim
Journal of Non-Crystalline Solids, Vol. 383
DOI: 10.1016/j.jnoncrysol.2013.04.049

Exafs and xanes study of the local coordination environment of sodium in a series of silica-rich glasses and selected minerals within the Na2OAl2O3SiO2 system
journal, November 1985

McKeown, D. A.; Waychunas, G. A.; Brown, G. E.
Journal of Non-Crystalline Solids, Vol. 74, Issue 2-3
DOI: 10.1016/0022-3093(85)90078-x

Stabilization of body-centred cubic iron under inner-core conditions
journal, February 2017

Belonoshko, Anatoly B.; Lukinov, Timofei; Fu, Jie
Nature Geoscience, Vol. 10, Issue 4
DOI: 10.1038/ngeo2892

Structure and mechanical property of water-containing soda–alumina–silica glass by molecular dynamics simulation
journal, January 2016

Taniguchi, Taketoshi; Ito, Setsuro
Journal of Non-Crystalline Solids, Vol. 432
DOI: 10.1016/j.jnoncrysol.2015.09.024

A molecular dynamics method for simulations in the canonical ensemble
journal, January 2002

NosÉ, SH[Ubar]ICHI
Molecular Physics, Vol. 100, Issue 1
DOI: 10.1080/00268970110089108

Composition – structure – property relationships in alkali aluminosilicate glasses: A combined experimental – computational approach towards designing functional glasses
text, January 2018

Ren, Mengguo; Cheng, Justin Y.; Jaccani, Siva Priya
Unpublished
DOI: 10.13140/rg.2.2.15481.98406

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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 observationmore »« less
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Abstract

Citation Formats

A study of the structural role of water in hydrous silica glass using cross-polarisation magic angle spinning NMR journal, October 1987

Structural Analysis of SiO2-Al2O3 Glasses journal, February 1982

X-ray photoemission spectroscopy studies of soda aluminosilicate glasses journal, October 1980

Berechnung der Fließgrenze von Mischkristallen auf Grund der Plastizitätsbedingung für Einkristalle . journal, January 1929

Structure, dynamics, and electronic properties of lithium disilicate melt and glass journal, September 2006

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Quantum Mechanical Metric for Internal Cohesion in Cement Crystals journal, December 2014

The role of H 2 O in silicate melts; II, Thermodynamic and phase relations in the system NaAlSi 3 O 8 -H 2 O to 10 kilobars, 700 degrees to 1100 degrees C journal, October 1974

The Elastic Behaviour of a Crystalline Aggregate journal, May 1952

Molecular dynamics simulation of sodium aluminosilicate glass structures and glass surface-water reactions using the reactive force field (ReaxFF) journal, May 2018

Atomic-Scale Quantification of Interfacial Binding between Peptides and Inorganic Crystals: The Case of Calcium Carbonate Binding Peptide on Aragonite journal, December 2017

Ab initio Modeling of the Electronic Structures and Physical Properties of a‐Si 1− x Ge x O 2 Glass ( x = 0 to 1) journal, July 2016

Ab Initio Calculation of Elastic Constants of Ceramic Crystals journal, October 2007

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Water and magmas; a mixing model journal, August 1975

Structure of mineral glasses—II. The SiO2NaAlSiO4 join journal, September 1979

Understanding the atomistic origin of hydration effects in single and mixed bulk alkali-silicate glasses journal, July 2018

Electronic Structure Methods for Complex Materials book, May 2012

Sodium Environments in Dry and Hydrous Albite Glasses: Improved 23Na Solid State NMR Data and Their Implications for Water Dissolution Mechanisms journal, January 1998

High-resolution aluminum-27 NMR of aluminosilicates journal, April 1986

Direct calculation of Young's moidulus of glass journal, May 1973

XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals journal, August 1954

Systems approach to nuclear waste glass development journal, July 1986

Fluorine Environment in Bioactive Glasses: ab Initio Molecular Dynamics Simulations journal, March 2011

Silicon-29 MAS NMR investigation of the sodium oxide-alumina-silica glasses journal, September 1991

Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect journal, February 2020

Molecular Dynamics Simulations of Alumina Addition in Sodium Silicate Glasses journal, August 2000

Polymorphic transitions in single crystals: A new molecular dynamics method journal, December 1981

Molecular Orbital Calculation of 27 Al and 29 Si NMR Parameters in Q 3 and Q 4 Aluminosilicate Molecules and Implications for the Interpretation of Hydrous Aluminosilicate Glass NMR Spectra journal, April 1997

Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets journal, May 2021

Towards Ultrastrong Glasses journal, September 2011

In support of a depolymerization model for water in sodium aluminosilicate glasses: journal, March 2000

EXAFS study of the coordination environment of aluminum in a series of silica-rich glasses and selected minerals within the Na2OAl2O3SiO2 system journal, November 1985

Raman studies of Al coordination in silica-rich sodium aluminosilicate glasses and some related minerals journal, November 1984

The Structure of Aluminosilicate Glasses: High-Resolution 17 O and 27 Al MAS and 3QMAS NMR Study journal, May 2000

Composition – structure – property relationships in alkali aluminosilicate glasses: A combined experimental – computational approach towards designing functional glasses journal, February 2019

XPS measurements and structural aspects of silicate and phosphate glasses journal, October 1980

The influence of water on the structure of hydrous sodium tetrasilicate glasses journal, August 1998

Properties of Soda Aluminosilicate Glasses: II, Internal Friction journal, October 1962

First-principles study of a sodium borosilicate glass-former. I. The liquid state journal, April 2015

Solid-state NMR Evidence of 4-, 5, and 6-Fold Aluminum Sites in Roller-Quenched SiO2-A12O3 Glasses journal, January 1987

The physics of chemical strengthening of glass: Room for a new view journal, October 2010

H2O speciation in float glass and soda lime silica glass journal, May 2006

Influence of Small Additions of Al 2 O 3 on the Properties of the Na 2 O·3SiO 2 Glass journal, February 2001

A multinuclear magnetic resonance study of the structure of hydrous albite glasses journal, November 1989

Volatiles in silicate melts at high pressure and temperature journal, December 1986

Infrared Spectra of a Water-Containing Glass journal, September 1980

Computational Study of a Heterostructural Model of Type I Collagen and Implementation of an Amino Acid Potential Method Applicable to Large Proteins journal, February 2014

A DFT-Based Aspherical Ion Model for Sodium Aluminosilicate Glasses and Melts journal, October 2016

Electronic structures and physical properties of Na 2 O doped silicate glass journal, June 2017

Proton Environments in Hydrous Aluminosilicate Glasses: A 1 H MAS, 1 H/ 27 Al, and 1 H/ 23 Na TRAPDOR NMR Study journal, September 1999

Fivefold-coordinated aluminum in tectosilicate glasses observed by triple quantum MAS NMR journal, October 2000

A unified formulation of the constant temperature molecular dynamics methods journal, July 1984

Structure of Sodium Aluminosilicate Glass Surfaces journal, September 1992

Structure of Sodium Aluminosilicate Glasses : X-Ray Photoelectron Spectroscopy journal, December 1985

Electronic Population Analysis on LCAO–MO Molecular Wave Functions. II. Overlap Populations, Bond Orders, and Covalent Bond Energies journal, October 1955

Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I journal, October 1955

Structure of Sodium Aluminosilicate Melts Containing at Least 50 mole % SiO 2 at 1500°C journal, April 1966

High-Resolution Multinuclear NMR Structural Study of Binary Aluminosilicate and Other Related Glasses journal, June 2004

Convergence acceleration of iterative sequences. the case of scf iteration journal, July 1980

Bridging and Nonbridging Oxygen Atoms in Alkali Aluminosilicate Glasses journal, June 1985

Structure and properties of sodium aluminosilicate glasses from molecular dynamics simulations journal, July 2013

A molecular dynamics method for simulations in the canonical ensemble journal, June 1984

Ab Initio Modeling of Structure and Properties of Single and Mixed Alkali Silicate Glasses journal, October 2017

Water in glass journal, August 1985

Aluminum Oxide Anomaly and Structure Model of Alkali Aluminosilicate Glasses journal, April 1987

Properties of Soda Aluminosilicate Glasses: I, Refractive Index, Density, Molar Refractivity, and Infrared Absorption Spectra journal, October 1962

Structure of Sodium Aluminosilicate Glasses journal, October 1990

Molecular mechanisms for corrosion of silica and silicate glasses journal, November 1994

Amorphization-induced surface electronic states modulation of cobaltous oxide nanosheets for lithium-sulfur batteries journal, May 2021

Structure of SiO2–Al2O3 glasses: Combined X-ray diffraction, IR and Raman studies journal, May 2005

NMR evidence for excess non-bridging oxygen in an aluminosilicate glass journal, November 1997

Effect of Composition on the Mechanical Properties of Aluminosilicate and Borosilicate Glasses journal, January 1978

Properties of Soda Aluminosilicate Glasses: V, Low-Temperature Viscosities* journal, December 1970

Crack-resistant Al2O3–SiO2 glasses journal, April 2016

Chemical Strengthening of Glass: Lessons Learned and Yet To Be Learned: Chemical Strengthening of Glass journal, March 2010

Effect of water and network connectivity on glass elasticity and melt fragility journal, May 2013

A study of the structural role of water in hydrous silica glass using cross-polarisation magic angle spinning NMR
journal, October 1987

Structural Analysis of SiO2-Al2O3 Glasses
journal, February 1982

X-ray photoemission spectroscopy studies of soda aluminosilicate glasses
journal, October 1980

Berechnung der Fließgrenze von Mischkristallen auf Grund der Plastizitätsbedingung für Einkristalle .
journal, January 1929

Structure, dynamics, and electronic properties of lithium disilicate melt and glass
journal, September 2006

Ab-initio simulations of materials using VASP: Density-functional theory and beyond
journal, October 2008

Quantum Mechanical Metric for Internal Cohesion in Cement Crystals
journal, December 2014

The role of H 2 O in silicate melts; II, Thermodynamic and phase relations in the system NaAlSi 3 O 8 -H 2 O to 10 kilobars, 700 degrees to 1100 degrees C
journal, October 1974

The Elastic Behaviour of a Crystalline Aggregate
journal, May 1952

Molecular dynamics simulation of sodium aluminosilicate glass structures and glass surface-water reactions using the reactive force field (ReaxFF)
journal, May 2018

Atomic-Scale Quantification of Interfacial Binding between Peptides and Inorganic Crystals: The Case of Calcium Carbonate Binding Peptide on Aragonite
journal, December 2017

Ab initio Modeling of the Electronic Structures and Physical Properties of a‐Si _{1− x} Ge _x O ₂ Glass ( x = 0 to 1)
journal, July 2016

Ab Initio Calculation of Elastic Constants of Ceramic Crystals
journal, October 2007

Chemical durability of peraluminous glasses for nuclear waste conditioning
journal, March 2018

Water and magmas; a mixing model
journal, August 1975

Structure of mineral glasses—II. The SiO2NaAlSiO4 join
journal, September 1979

Understanding the atomistic origin of hydration effects in single and mixed bulk alkali-silicate glasses
journal, July 2018

Electronic Structure Methods for Complex Materials
book, May 2012

Sodium Environments in Dry and Hydrous Albite Glasses: Improved 23Na Solid State NMR Data and Their Implications for Water Dissolution Mechanisms
journal, January 1998

High-resolution aluminum-27 NMR of aluminosilicates
journal, April 1986

Direct calculation of Young's moidulus of glass
journal, May 1973

XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals
journal, August 1954

Systems approach to nuclear waste glass development
journal, July 1986

Fluorine Environment in Bioactive Glasses: ab Initio Molecular Dynamics Simulations
journal, March 2011

Silicon-29 MAS NMR investigation of the sodium oxide-alumina-silica glasses
journal, September 1991

Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
journal, February 2020

Molecular Dynamics Simulations of Alumina Addition in Sodium Silicate Glasses
journal, August 2000

Polymorphic transitions in single crystals: A new molecular dynamics method
journal, December 1981

Molecular Orbital Calculation of 27 Al and 29 Si NMR Parameters in Q 3 and Q 4 Aluminosilicate Molecules and Implications for the Interpretation of Hydrous Aluminosilicate Glass NMR Spectra
journal, April 1997

Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
journal, May 2021

Towards Ultrastrong Glasses
journal, September 2011

In support of a depolymerization model for water in sodium aluminosilicate glasses:
journal, March 2000

EXAFS study of the coordination environment of aluminum in a series of silica-rich glasses and selected minerals within the Na2OAl2O3SiO2 system
journal, November 1985

Raman studies of Al coordination in silica-rich sodium aluminosilicate glasses and some related minerals
journal, November 1984

The Structure of Aluminosilicate Glasses: High-Resolution ¹⁷ O and ²⁷ Al MAS and 3QMAS NMR Study
journal, May 2000

Composition – structure – property relationships in alkali aluminosilicate glasses: A combined experimental – computational approach towards designing functional glasses
journal, February 2019

XPS measurements and structural aspects of silicate and phosphate glasses
journal, October 1980

The influence of water on the structure of hydrous sodium tetrasilicate glasses
journal, August 1998

Properties of Soda Aluminosilicate Glasses: II, Internal Friction
journal, October 1962

First-principles study of a sodium borosilicate glass-former. I. The liquid state
journal, April 2015

Solid-state NMR Evidence of 4-, 5, and 6-Fold Aluminum Sites in Roller-Quenched SiO2-A12O3 Glasses
journal, January 1987

The physics of chemical strengthening of glass: Room for a new view
journal, October 2010

H2O speciation in float glass and soda lime silica glass
journal, May 2006

Influence of Small Additions of Al 2 O 3 on the Properties of the Na 2 O·3SiO 2 Glass
journal, February 2001

A multinuclear magnetic resonance study of the structure of hydrous albite glasses
journal, November 1989

Volatiles in silicate melts at high pressure and temperature
journal, December 1986

Infrared Spectra of a Water-Containing Glass
journal, September 1980

Computational Study of a Heterostructural Model of Type I Collagen and Implementation of an Amino Acid Potential Method Applicable to Large Proteins
journal, February 2014

A DFT-Based Aspherical Ion Model for Sodium Aluminosilicate Glasses and Melts
journal, October 2016

Electronic structures and physical properties of Na ₂ O doped silicate glass
journal, June 2017

Proton Environments in Hydrous Aluminosilicate Glasses: A 1 H MAS, 1 H/ 27 Al, and 1 H/ 23 Na TRAPDOR NMR Study
journal, September 1999

Fivefold-coordinated aluminum in tectosilicate glasses observed by triple quantum MAS NMR
journal, October 2000

A unified formulation of the constant temperature molecular dynamics methods
journal, July 1984

Structure of Sodium Aluminosilicate Glass Surfaces
journal, September 1992

Structure of Sodium Aluminosilicate Glasses : X-Ray Photoelectron Spectroscopy
journal, December 1985

Electronic Population Analysis on LCAO–MO Molecular Wave Functions. II. Overlap Populations, Bond Orders, and Covalent Bond Energies
journal, October 1955

Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I
journal, October 1955

Structure of Sodium Aluminosilicate Melts Containing at Least 50 mole % SiO 2 at 1500°C
journal, April 1966

High-Resolution Multinuclear NMR Structural Study of Binary Aluminosilicate and Other Related Glasses
journal, June 2004

Convergence acceleration of iterative sequences. the case of scf iteration
journal, July 1980

Bridging and Nonbridging Oxygen Atoms in Alkali Aluminosilicate Glasses
journal, June 1985

Structure and properties of sodium aluminosilicate glasses from molecular dynamics simulations
journal, July 2013

A molecular dynamics method for simulations in the canonical ensemble
journal, June 1984

Ab Initio Modeling of Structure and Properties of Single and Mixed Alkali Silicate Glasses
journal, October 2017

Water in glass
journal, August 1985

Aluminum Oxide Anomaly and Structure Model of Alkali Aluminosilicate Glasses
journal, April 1987

Properties of Soda Aluminosilicate Glasses: I, Refractive Index, Density, Molar Refractivity, and Infrared Absorption Spectra
journal, October 1962

Structure of Sodium Aluminosilicate Glasses
journal, October 1990

Molecular mechanisms for corrosion of silica and silicate glasses
journal, November 1994

Amorphization-induced surface electronic states modulation of cobaltous oxide nanosheets for lithium-sulfur batteries
journal, May 2021

Structure of SiO2–Al2O3 glasses: Combined X-ray diffraction, IR and Raman studies
journal, May 2005

NMR evidence for excess non-bridging oxygen in an aluminosilicate glass
journal, November 1997

Effect of Composition on the Mechanical Properties of Aluminosilicate and Borosilicate Glasses
journal, January 1978

Properties of Soda Aluminosilicate Glasses: V, Low-Temperature Viscosities*
journal, December 1970

Crack-resistant Al2O3–SiO2 glasses
journal, April 2016

Chemical Strengthening of Glass: Lessons Learned and Yet To Be Learned: Chemical Strengthening of Glass
journal, March 2010

Effect of water and network connectivity on glass elasticity and melt fragility
journal, May 2013

Volatiles in silicate melts at high pressure and temperature
journal, December 1986

Model for Leaching Behavior of Aluminosilicate Glasses Developed as Matrices for Immobilizing High-Level Wastes
journal, August 1984

The distribution of sodium ions in aluminosilicate glasses: a high-field Na-23 MAS and 3Q MAS NMR study
journal, May 2003