Development of boron oxide potentials for computer simulations of multicomponent oxide glasses

Deng, Lu; Du, Jincheng

doi:10.1111/jace.16082

Title: Development of boron oxide potentials for computer simulations of multicomponent oxide glasses

Abstract

Abstract Molecular dynamics and related atomistic computer simulations are effective ways in studying the structures and structure–property relations of glass materials. However, simulations of boron oxide (B ₂ O ₃ )‐containing oxide glasses pose a challenge due to the lack of reliable empirical potentials. This paper reports development of a set of partial charge pairwise composition‐dependent potentials for boron‐related interactions that enable simulations of multicomponent borosilicate glasses, together with some of the existing parameters. This set of potentials was tested in sodium borate glasses and sodium borosilicate glasses and it is shown capable to describe boron coordination change with glass composition in wide composition ranges. Structure features such as boron N ₄ value, density, Q _n species distribution, fraction of non‐bridging oxygen around boron and silicon, total correlation function, and bond angle distribution function were calculated and compared with available experimental data. Mechanical properties of the simulated glasses calculated with the new potential also show good agreement with experiments. Therefore, this new set of potential can be used to simulate boron oxide‐containing multicomponent glasses including those with wide industrial and technology applications.

Authors:

^[1];

^[1]

Department of Materials Science and Engineering University of North Texas Denton Texas

Publication Date:: Mon Oct 08 00:00:00 EDT 2018

Sponsoring Org.:: USDOE

OSTI Identifier:: 1476675

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of the American Ceramic Society

Additional Journal Information:: Journal Name: Journal of the American Ceramic Society Journal Volume: 102 Journal Issue: 5; Journal ID: ISSN 0002-7820

Publisher:: Wiley-Blackwell

Country of Publication:: United States

Language:: English

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                    Deng, Lu, and Du, Jincheng. Development of boron oxide potentials for computer simulations of multicomponent oxide glasses.  United States: N. p., 2018. 
Web.  doi:10.1111/jace.16082.

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                    Deng, Lu, & Du, Jincheng. Development of boron oxide potentials for computer simulations of multicomponent oxide glasses.  United States.  https://doi.org/10.1111/jace.16082

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                    Deng, Lu, and Du, Jincheng. Mon .  
"Development of boron oxide potentials for computer simulations of multicomponent oxide glasses".  United States.  https://doi.org/10.1111/jace.16082.

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@article{osti_1476675,

  title        = {Development of boron oxide potentials for computer simulations of multicomponent oxide glasses},

  author       = {Deng, Lu and Du, Jincheng},

  abstractNote = {Abstract Molecular dynamics and related atomistic computer simulations are effective ways in studying the structures and structure–property relations of glass materials. However, simulations of boron oxide (B 2 O 3 )‐containing oxide glasses pose a challenge due to the lack of reliable empirical potentials. This paper reports development of a set of partial charge pairwise composition‐dependent potentials for boron‐related interactions that enable simulations of multicomponent borosilicate glasses, together with some of the existing parameters. This set of potentials was tested in sodium borate glasses and sodium borosilicate glasses and it is shown capable to describe boron coordination change with glass composition in wide composition ranges. Structure features such as boron N 4 value, density, Q n species distribution, fraction of non‐bridging oxygen around boron and silicon, total correlation function, and bond angle distribution function were calculated and compared with available experimental data. Mechanical properties of the simulated glasses calculated with the new potential also show good agreement with experiments. Therefore, this new set of potential can be used to simulate boron oxide‐containing multicomponent glasses including those with wide industrial and technology applications.},

  doi          = {10.1111/jace.16082},

  journal      = {Journal of the American Ceramic Society},

  number       = 5,

  volume       = 102,

  place        = {United States},

  year         = {Mon Oct 08 00:00:00 EDT 2018},

  month        = {Mon Oct 08 00:00:00 EDT 2018}

}

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Works referenced in this record:

Principles of Pyrex® glass chemistry: structure–property relationships
journal, March 2014

Smedskjaer, Morten M.; Youngman, Randall E.; Mauro, John C.
Applied Physics A, Vol. 116, Issue 2
DOI: 10.1007/s00339-014-8396-1

Structure of rare-earth phosphate glasses by X-ray and neutron diffraction
journal, October 2005

Hoppe, Uwe; Brow, Richard K.; Ilieva, Dora
Journal of Non-Crystalline Solids, Vol. 351, Issue 40-42
DOI: 10.1016/j.jnoncrysol.2005.08.016

Temperature dependent structural changes in borate, borosilicate and boroaluminate liquids: high-resolution 11B, 29Si and 27Al NMR studies
journal, May 1998

Sen, S.; Xu, Z.; Stebbins, J. F.
Journal of Non-Crystalline Solids, Vol. 226, Issue 1-2
DOI: 10.1016/S0022-3093(97)00491-2

A new transferable interatomic potential for molecular dynamics simulations of borosilicate glasses
journal, October 2018

Wang, Mengyi; Anoop Krishnan, N. M.; Wang, Bu
Journal of Non-Crystalline Solids, Vol. 498
DOI: 10.1016/j.jnoncrysol.2018.04.063

Sodium ion migration mechanisms in silicate glasses probed by molecular dynamics simulations
journal, August 2003

Cormack, A. N.; Du, J.; Zeitler, T. R.
Journal of Non-Crystalline Solids, Vol. 323, Issue 1-3
DOI: 10.1016/S0022-3093(03)00280-1

Current Understanding and Remaining Challenges in Modeling Long-Term Degradation of Borosilicate Nuclear Waste Glasses
journal, November 2013

Vienna, John D.; Ryan, Joseph V.; Gin, Stéphane
International Journal of Applied Glass Science, Vol. 4, Issue 4
DOI: 10.1111/ijag.12050

Refinement of the crystal structure of andalusite
journal, August 1961

Burnham, Charles W.; Buerger, M. J.
Zeitschrift für Kristallographie, Vol. 115, Issue 3-4
DOI: 10.1524/zkri.1961.115.3-4.269

Medium-Range Structural Organization of Phosphorus-Bearing Borosilicate Glasses Revealed by Advanced Solid-State NMR Experiments and MD Simulations: Consequences of B/Si Substitutions
journal, October 2017

Yu, Yang; Stevensson, Baltzar; Edén, Mattias
The Journal of Physical Chemistry B, Vol. 121, Issue 41
DOI: 10.1021/acs.jpcb.7b06654

Effects of system size and cooling rate on the structure and properties of sodium borosilicate glasses from molecular dynamics simulations
journal, January 2018

Deng, Lu; Du, Jincheng
The Journal of Chemical Physics, Vol. 148, Issue 2
DOI: 10.1063/1.5007083

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

Structures and transformation mechanisms of the η, γ and θ transition aluminas
journal, October 1991

Zhou, R. S.; Snyder, R. L.
Acta Crystallographica Section B Structural Science, Vol. 47, Issue 5
DOI: 10.1107/S0108768191002719

The Crystal Structure of Boron Oxide.
journal, January 1953

Berger, Sven V.; Boeri, E.; Bonnichsen, R. K.
Acta Chemica Scandinavica, Vol. 7
DOI: 10.3891/acta.chem.scand.07-0611

Temperature-induced boron coordination change in alkali borate glasses and melts
journal, January 2003

Majérus, Odile; Cormier, Laurent; Calas, Georges
Physical Review B, Vol. 67, Issue 2
DOI: 10.1103/PhysRevB.67.024210

Modeling of the Structure of Sodium Borosilicate Glasses Using Pair Potentials
journal, October 2012

Inoue, Hiroyuki; Masuno, Atsunobu; Watanabe, Yasuhiro
The Journal of Physical Chemistry B, Vol. 116, Issue 40
DOI: 10.1021/jp3038126

Local structure of silicate glasses
journal, October 1981

Greaves, G. N.; Fontaine, A.; Lagarde, P.
Nature, Vol. 293, Issue 5834
DOI: 10.1038/293611a0

Hardness and toughness of sodium borosilicate glasses via Vickers's indentations
journal, June 2015

Barlet, Marina; Delaye, Jean-Marc; Charpentier, Thibault
Journal of Non-Crystalline Solids, Vol. 417-418
DOI: 10.1016/j.jnoncrysol.2015.02.005

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995

Plimpton, Steve
Journal of Computational Physics, Vol. 117, Issue 1
DOI: 10.1006/jcph.1995.1039

Europium environment and clustering in europium doped silica and sodium silicate glasses
journal, June 2011

Du, Jincheng; Kokou, Leopold
Journal of Non-Crystalline Solids, Vol. 357, Issue 11-13
DOI: 10.1016/j.jnoncrysol.2010.11.088

An international initiative on long-term behavior of high-level nuclear waste glass
journal, June 2013

Gin, S.; Abdelouas, A.; Criscenti, L. J.
Materials Today, Vol. 16, Issue 6
DOI: 10.1016/j.mattod.2013.06.008

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

A Neutron and X-Ray Diffraction Study of Bioglass® with Reverse Monte Carlo Modelling
journal, December 2007

FitzGerald, V.; Pickup, D. M.; Greenspan, D.
Advanced Functional Materials, Vol. 17, Issue 18
DOI: 10.1002/adfm.200700433

Effect of ZrO2 on the structure and properties of soda-lime silicate glasses from molecular dynamics simulations
journal, July 2018

Lu, Xiaonan; Deng, Lu; Du, Jincheng
Journal of Non-Crystalline Solids, Vol. 491
DOI: 10.1016/j.jnoncrysol.2018.04.013

Structural role of ZrO2 and its impact on properties of boroaluminosilicate nuclear waste glasses
journal, June 2018

Lu, Xiaonan; Deng, Lu; Kerisit, Sebastien
npj Materials Degradation, Vol. 2, Issue 1
DOI: 10.1038/s41529-018-0041-6

Mixed Network Former Effect on Structure, Physical Properties, and Bioactivity of 45S5 Bioactive Glasses: An Integrated Experimental and Molecular Dynamics Simulation Study
journal, February 2018

Lu, Xiaonan; Deng, Lu; Huntley, Caitlin
The Journal of Physical Chemistry B, Vol. 122, Issue 9
DOI: 10.1021/acs.jpcb.7b12127

⁸⁷ Sr Solid-State NMR as a Structurally Sensitive Tool for the Investigation of Materials: Antiosteoporotic Pharmaceuticals and Bioactive Glasses
journal, July 2012

Bonhomme, Christian; Gervais, Christel; Folliet, Nicolas
Journal of the American Chemical Society, Vol. 134, Issue 30
DOI: 10.1021/ja303505g

A structural investigation of α-Al ₂ O ₃ at 2170 K
journal, February 1980

Ishizawa, N.; Miyata, T.; Minato, I.
Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 36, Issue 2
DOI: 10.1107/S0567740880002981

11B NMR studies and structural modeling of Na2OB2O3SiO2 glasses of high soda content
journal, October 1983

Dell, W. J.; Bray, P. J.; Xiao, S. Z.
Journal of Non-Crystalline Solids, Vol. 58, Issue 1
DOI: 10.1016/0022-3093(83)90097-2

Development of empirical potentials for sodium borosilicate glass systems
journal, September 2011

Kieu, Le-Hai; Delaye, Jean-Marc; Cormier, Laurent
Journal of Non-Crystalline Solids, Vol. 357, Issue 18
DOI: 10.1016/j.jnoncrysol.2011.05.024

Nuclear magnetic resonance studies of the glasses in the system Na2OB2O3SiO2
journal, March 1978

Yun, Y. H.; Bray, P. J.
Journal of Non-Crystalline Solids, Vol. 27, Issue 3
DOI: 10.1016/0022-3093(78)90020-0

Glass properties: compilation, evaluation, and prediction
journal, May 2005

Mazurin, O. V.
Journal of Non-Crystalline Solids, Vol. 351, Issue 12-13
DOI: 10.1016/j.jnoncrysol.2005.01.024

Thermomechanical anomalies and polyamorphism in $B_{2} O_{3}$ glass: A molecular dynamics simulation study
journal, December 2006

Huang, Liping; Kieffer, John
Physical Review B, Vol. 74, Issue 22
DOI: 10.1103/PhysRevB.74.224107

Effect of Strontium Substitution on the Structure of 45S5 Bioglasses
journal, June 2011

Xiang, Ye; Du, Jincheng
Chemistry of Materials, Vol. 23, Issue 11
DOI: 10.1021/cm102889q

Development of effective empirical potentials for molecular dynamics simulations of the structures and properties of boroaluminosilicate glasses
journal, December 2016

Deng, Lu; Du, Jincheng
Journal of Non-Crystalline Solids, Vol. 453
DOI: 10.1016/j.jnoncrysol.2016.09.021

Structural insights for the International Simple Glass by combining X-ray absorption spectroscopic analysis and atomistic modelling
journal, November 2018

Bouty, Olivier; Cammelli, Sebastiano; Solari, Pier L.
Journal of Non-Crystalline Solids, Vol. 499
DOI: 10.1016/j.jnoncrysol.2017.11.013

A computer simulation study of natural silicate melts. Part II: High pressure properties
journal, September 2007

Guillot, Bertrand; Sator, Nicolas
Geochimica et Cosmochimica Acta, Vol. 71, Issue 18
DOI: 10.1016/j.gca.2007.05.029

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

Compositional dependence of the first sharp diffraction peaks in alkali silicate glasses: A molecular dynamics study
journal, September 2006

Du, Jincheng; Corrales, L. René
Journal of Non-Crystalline Solids, Vol. 352, Issue 30-31
DOI: 10.1016/j.jnoncrysol.2006.05.025

Structure of Cerium Phosphate Glasses: Molecular Dynamics Simulation: Structure of Cerium Phosphate Glasses
journal, May 2011

Du, Jincheng; Kokou, Leopold; Rygel, Jennifer L.
Journal of the American Ceramic Society, Vol. 94, Issue 8
DOI: 10.1111/j.1551-2916.2011.04514.x

Insights from ab initio molecular dynamics simulations for a multicomponent oxide glass
journal, October 2017

Ohkubo, Takahiro; Tsuchida, Eiji; Deguchi, Kenzo
Journal of the American Ceramic Society, Vol. 101, Issue 3
DOI: 10.1111/jace.15269

Insight into silicate-glass corrosion mechanisms
journal, October 2008

Cailleteau, Céline; Angeli, Frédéric; Devreux, François
Nature Materials, Vol. 7, Issue 12
DOI: 10.1038/nmat2301

Molecular Dynamics Simulation of the Structure and Hydroxylation of Silica Glass Surfaces
journal, September 2005

Du, Jincheng; Cormack, Alastair N.
Journal of the American Ceramic Society, Vol. 88, Issue 9
DOI: 10.1111/j.1551-2916.2005.00352.x

Network connectivity in aluminoborosilicate glasses: A high-resolution 11B, 27Al and 17O NMR study
journal, November 2005

Du, Lin-Shu; Stebbins, Jonathan F.
Journal of Non-Crystalline Solids, Vol. 351, Issue 43-45
DOI: 10.1016/j.jnoncrysol.2005.08.033

Quantitative measurement of Q3 species in silicate and borosilicate glasses using Raman spectroscopy
journal, April 2008

Parkinson, B. G.; Holland, D.; Smith, M. E.
Journal of Non-Crystalline Solids, Vol. 354, Issue 17
DOI: 10.1016/j.jnoncrysol.2007.06.105

Rare earth ion clustering behavior in europium doped silicate glasses: Simulation size and glass structure effect
journal, December 2012

Kokou, Leopold; Du, Jincheng
Journal of Non-Crystalline Solids, Vol. 358, Issue 24
DOI: 10.1016/j.jnoncrysol.2012.01.068

Effects of boron oxide substitution on the structure and bioactivity of SrO-containing bioactive glasses
journal, February 2017

Lu, Xiaonan; Deng, Lu; Kuo, Po-Hsuen
Journal of Materials Science, Vol. 52, Issue 15
DOI: 10.1007/s10853-017-0836-9

Effect of strontium substitution on the structure, ionic diffusion and dynamic properties of 45S5 Bioactive glasses
journal, April 2012

Du, Jincheng; Xiang, Ye
Journal of Non-Crystalline Solids, Vol. 358, Issue 8
DOI: 10.1016/j.jnoncrysol.2011.12.114

The General Utility Lattice Program ( GULP )
journal, May 2003

Gale, Julian D.; Rohl, Andrew L.
Molecular Simulation, Vol. 29, Issue 5
DOI: 10.1080/0892702031000104887

Environment around strontium in silicate and aluminosilicate glasses
journal, June 1999

Cormier, L.; Calas, G.; Creux, S.
Physical Review B, Vol. 59, Issue 21
DOI: 10.1103/PhysRevB.59.13517

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

Alkali ion migration mechanisms in silicate glasses probed by molecular dynamics simulations
journal, June 2002

Cormack, A. N.; Du, J.; Zeitler, T. R.
Physical Chemistry Chemical Physics, Vol. 4, Issue 14
DOI: 10.1039/b201721k

An enhanced resolution of the structural environment of zirconium in borosilicate glasses
journal, December 2013

Jollivet, P.; Calas, G.; Galoisy, L.
Journal of Non-Crystalline Solids, Vol. 381
DOI: 10.1016/j.jnoncrysol.2013.09.013

Biological performance of boron-modified bioactive glass particles implanted in rat tibia bone marrow
journal, June 2006

Gorustovich, Alejandro A.; López, José M. Porto; Guglielmotti, María B.
Biomedical Materials, Vol. 1, Issue 3
DOI: 10.1088/1748-6041/1/3/002

Bonding mechanisms at the interface of ceramic prosthetic materials
journal, November 1971

Hench, L. L.; Splinter, R. J.; Allen, W. C.
Journal of Biomedical Materials Research, Vol. 5, Issue 6
DOI: 10.1002/jbm.820050611

Structural Studies of Mixed Glass Former 0.35Na ₂ O + 0.65[ x B ₂ O ₃ + (1 – x )P ₂ O ₅ ] Glasses by Raman and ¹¹ B and ³¹ P Magic Angle Spinning Nuclear Magnetic Resonance Spectroscopies
journal, February 2013

Christensen, Randilynn; Olson, Garrett; Martin, Steve W.
The Journal of Physical Chemistry B, Vol. 117, Issue 7
DOI: 10.1021/jp308494a

A neutron diffraction and MAS-NMR study of the structure of fast neutron irradiated vitreous silica
journal, November 1992

Wright, Adrian C.; Bachra, Bilber; Brunier, Thierry M.
Journal of Non-Crystalline Solids, Vol. 150, Issue 1-3
DOI: 10.1016/0022-3093(92)90097-4

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

Surface structures of sodium borosilicate glasses from molecular dynamics simulations
journal, March 2017

Ren, Mengguo; Deng, Lu; Du, Jincheng
Journal of the American Ceramic Society, Vol. 100, Issue 6
DOI: 10.1111/jace.14654

Thermal expansion of high lead borate glasses and the boric oxide anomaly
journal, August 1983

Ghoneim, N. A.; Abbas, A. F.
Thermochimica Acta, Vol. 66, Issue 1-3
DOI: 10.1016/0040-6031(93)85023-3

Radiation Effects in Glasses Used for Immobilization of High-level Waste and Plutonium Disposition
journal, August 1997

Weber, William J.; Ewing, Rodney C.; Angell, C. Austen
Journal of Materials Research, Vol. 12, Issue 8
DOI: 10.1557/JMR.1997.0266

The crystal structure of α sodium triborate, α-Na ₂ O.3H ₂ O ₃
journal, March 1974

Krogh-Moe, J.
Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 30, Issue 3
DOI: 10.1107/S0567740874003633

Short- and medium-range structure of amorphous zircon from molecular dynamics simulations
journal, December 2006

Du, Jincheng; Devanathan, Ram; Corrales, L. René
Physical Review B, Vol. 74, Issue 21
DOI: 10.1103/PhysRevB.74.214204

Local structure of network modifier to network former ions in soda-lime alumino-borosilicate glasses
journal, October 2016

Ha, Ming-Tai; Garofalini, Stephen H.
Journal of the American Ceramic Society, Vol. 100, Issue 2
DOI: 10.1111/jace.14565

Correction and addendum to “Nuclear Magnetic Resonance Studies of the Glasses in the System Na2OB2O3SiO2”
journal, June 1979

Yun, Y. H.; Feller, S. A.; Bray, P. J.
Journal of Non-Crystalline Solids, Vol. 33, Issue 2
DOI: 10.1016/0022-3093(79)90055-3

The medium range structure of sodium silicate glasses: a molecular dynamics simulation
journal, December 2004

Du, J.; Cormack, A. N.
Journal of Non-Crystalline Solids, Vol. 349
DOI: 10.1016/j.jnoncrysol.2004.08.264

Modeling oxide glasses with Born–Mayer–Huggins potentials: Effect of composition on structural changes
journal, March 1997

Delaye, J. M.; Louis-Achille, V.; Ghaleb, D.
Journal of Non-Crystalline Solids, Vol. 210, Issue 2-3
DOI: 10.1016/S0022-3093(96)00604-7

Structure of International Simple Glass and properties of passivating layer formed in circumneutral pH conditions
journal, February 2018

Collin, Marie; Fournier, Maxime; Frugier, Pierre
npj Materials Degradation, Vol. 2, Issue 1
DOI: 10.1038/s41529-017-0025-y

DL_POLY_3: new dimensions in molecular dynamics simulations via massive parallelism
journal, January 2006

Todorov, Ilian T.; Smith, William; Trachenko, Kostya
Journal of Materials Chemistry, Vol. 16, Issue 20, p. 1911-1918
DOI: 10.1039/b517931a

Mechanical and structural studies on sodium borosilicate glasses doped with Er2O3 using ultrasonic velocity and FTIR spectroscopy
journal, January 2007

Gaafar, M. S.; Marzouk, S. Y.
Physica B: Condensed Matter, Vol. 388, Issue 1-2
DOI: 10.1016/j.physb.2006.06.132

Cooling-rate effects in amorphous silica: A computer-simulation study
journal, December 1996

Vollmayr, Katharina; Kob, Walter; Binder, Kurt
Physical Review B, Vol. 54, Issue 22
DOI: 10.1103/PhysRevB.54.15808

Boroxol Rings in Liquid and Vitreous $B_{2} O_{3}$ from First Principles
journal, August 2008

Ferlat, Guillaume; Charpentier, Thibault; Seitsonen, Ari Paavo
Physical Review Letters, Vol. 101, Issue 6
DOI: 10.1103/PhysRevLett.101.065504

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

Pedesseau, Laurent; Ispas, Simona; Kob, Walter
Physical Review B, Vol. 91, Issue 13
DOI: 10.1103/PhysRevB.91.134202

Structural environments of incompatible elements in silicate glass/melt systems: II. UIV, UV, and UVI
journal, December 1992

Farges, François; Ponader, Carl W.; Calas, Georges
Geochimica et Cosmochimica Acta, Vol. 56, Issue 12
DOI: 10.1016/0016-7037(92)90261-G

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

Self-healing capacity of nuclear glass observed by NMR spectroscopy
journal, May 2016

Charpentier, Thibault; Martel, Laura; Mir, Anamul H.
Scientific Reports, Vol. 6, Issue 1
DOI: 10.1038/srep25499

B ₂ O ₃ /SiO ₂ substitution effect on structure and properties of Na ₂ O–CaO–SrO–P ₂ O ₅ –SiO ₂ bioactive glasses from molecular dynamics simulations
journal, January 2018

Ren, Mengguo; Lu, Xiaonan; Deng, Lu
Physical Chemistry Chemical Physics, Vol. 20, Issue 20
DOI: 10.1039/C7CP08358K

Cooling rate and stress relaxation in silica melts and glasses via microsecond molecular dynamics
journal, July 2015

Lane, J. Matthew D.
Physical Review E, Vol. 92, Issue 1
DOI: 10.1103/PhysRevE.92.012320

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

The bond lengths in the sodium metaborate structure
journal, July 1963

Marezio, M.; Plettinger, H. A.; Zachariasen, W. H.
Acta Crystallographica, Vol. 16, Issue 7
DOI: 10.1107/S0365110X63001596

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Despite their practical importance, atomistic modeling of B₂O₃ containing glasses have been challenging due to the lack of reliable empirical potentials. Fortunately, a few recent developments have shown promises to simulate these glasses where the boron coordination has complex and non-linear dependence on glass composition. This work aims to provide an evaluation of the effectiveness of three recently developed potentials by a systematic study of a series (~20) of sodium borosilicate glasses with constant K (ratio of [SiO₂]/[B₂O₃]) =2 and varying R (ratio of [Na₂O]/[B₂O₃] ranging from 0.1 to 4) values and several sodium boroaluminosilicate glasses. A comparative assessment wasmore »« less
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Full Text Available
Understanding the influence of iron on crystallization kinetics of nepheline based glasses - 15472

Conference Han, Edmund ; Cheng, Justin ; Maron, Allyson ; ...

Hanford site in Washington is home to 55 million US gallons of high level radioactive waste rich in sodium, alumina and iron. The strategy is to vitrify this waste in borosilicate glasses. Crystallization of nepheline/carnegeite (NaAlSiO{sub 4}) in glass melts during vitrification and canister cooling is a big challenge as it severely deteriorates the chemical durability of the glass. As the HLW borosilicate glasses are similar to basalt glass on a borate-free basis and as no borate phase crystallize on the liquidus, the crystallization chemistry of waste glasses can be described by the known phase relations of the geochemical basaltmore »« less
Predicting boron coordination in multicomponent borate and borosilicate glasses using analytical models and machine learning

Journal Article Lu, Xiaonan ; Deng, Lu ; Du, Jincheng ; ... - Journal of Non-Crystalline Solids

Accurate prediction of boron coordination in multicomponent glasses is critical in glass science and technology as it strongly affects the properties of borate and borosilicate glasses. We have collected a dataset containing 657 glasses from literature with boron coordination values and developed models using analytical functions based on the well accepted Dell, Xiao and Bray model. Good prediction of boron coordination with a R² value higher than 0.8 was obtained. The large variation of boron coordination from experiments, originated from sample preparations and characterizations, led to difficulties in obtaining models with better prediction performance. Various machine learning (ML) algorithms weremore »« less
https://doi.org/10.1016/j.jnoncrysol.2020.120490

Full Text Available

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Title: Development of boron oxide potentials for computer simulations of multicomponent oxide glasses

Abstract

Citation Formats

Principles of Pyrex® glass chemistry: structure–property relationships journal, March 2014

Structure of rare-earth phosphate glasses by X-ray and neutron diffraction journal, October 2005

Temperature dependent structural changes in borate, borosilicate and boroaluminate liquids: high-resolution 11B, 29Si and 27Al NMR studies journal, May 1998

A new transferable interatomic potential for molecular dynamics simulations of borosilicate glasses journal, October 2018

Sodium ion migration mechanisms in silicate glasses probed by molecular dynamics simulations journal, August 2003

Current Understanding and Remaining Challenges in Modeling Long-Term Degradation of Borosilicate Nuclear Waste Glasses journal, November 2013

Refinement of the crystal structure of andalusite journal, August 1961

Medium-Range Structural Organization of Phosphorus-Bearing Borosilicate Glasses Revealed by Advanced Solid-State NMR Experiments and MD Simulations: Consequences of B/Si Substitutions journal, October 2017

Effects of system size and cooling rate on the structure and properties of sodium borosilicate glasses from molecular dynamics simulations journal, January 2018

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

Structures and transformation mechanisms of the η, γ and θ transition aluminas journal, October 1991

The Crystal Structure of Boron Oxide. journal, January 1953

Temperature-induced boron coordination change in alkali borate glasses and melts journal, January 2003

Modeling of the Structure of Sodium Borosilicate Glasses Using Pair Potentials journal, October 2012

Local structure of silicate glasses journal, October 1981

Hardness and toughness of sodium borosilicate glasses via Vickers's indentations journal, June 2015

Fast Parallel Algorithms for Short-Range Molecular Dynamics journal, March 1995

Europium environment and clustering in europium doped silica and sodium silicate glasses journal, June 2011

An international initiative on long-term behavior of high-level nuclear waste glass journal, June 2013

The Elastic Behaviour of a Crystalline Aggregate journal, May 1952

A Neutron and X-Ray Diffraction Study of Bioglass® with Reverse Monte Carlo Modelling journal, December 2007

Effect of ZrO2 on the structure and properties of soda-lime silicate glasses from molecular dynamics simulations journal, July 2018

Structural role of ZrO2 and its impact on properties of boroaluminosilicate nuclear waste glasses journal, June 2018

Mixed Network Former Effect on Structure, Physical Properties, and Bioactivity of 45S5 Bioactive Glasses: An Integrated Experimental and Molecular Dynamics Simulation Study journal, February 2018

87 Sr Solid-State NMR as a Structurally Sensitive Tool for the Investigation of Materials: Antiosteoporotic Pharmaceuticals and Bioactive Glasses journal, July 2012

A structural investigation of α-Al 2 O 3 at 2170 K journal, February 1980

11B NMR studies and structural modeling of Na2OB2O3SiO2 glasses of high soda content journal, October 1983

Development of empirical potentials for sodium borosilicate glass systems journal, September 2011

Nuclear magnetic resonance studies of the glasses in the system Na2OB2O3SiO2 journal, March 1978

Glass properties: compilation, evaluation, and prediction journal, May 2005

Thermomechanical anomalies and polyamorphism in B 2 O 3 glass: A molecular dynamics simulation study journal, December 2006

Effect of Strontium Substitution on the Structure of 45S5 Bioglasses journal, June 2011

Development of effective empirical potentials for molecular dynamics simulations of the structures and properties of boroaluminosilicate glasses journal, December 2016

Structural insights for the International Simple Glass by combining X-ray absorption spectroscopic analysis and atomistic modelling journal, November 2018

A computer simulation study of natural silicate melts. Part II: High pressure properties journal, September 2007

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

Compositional dependence of the first sharp diffraction peaks in alkali silicate glasses: A molecular dynamics study journal, September 2006

Structure of Cerium Phosphate Glasses: Molecular Dynamics Simulation: Structure of Cerium Phosphate Glasses journal, May 2011

Insights from ab initio molecular dynamics simulations for a multicomponent oxide glass journal, October 2017

Insight into silicate-glass corrosion mechanisms journal, October 2008

Molecular Dynamics Simulation of the Structure and Hydroxylation of Silica Glass Surfaces journal, September 2005

Network connectivity in aluminoborosilicate glasses: A high-resolution 11B, 27Al and 17O NMR study journal, November 2005

Quantitative measurement of Q3 species in silicate and borosilicate glasses using Raman spectroscopy journal, April 2008

Rare earth ion clustering behavior in europium doped silicate glasses: Simulation size and glass structure effect journal, December 2012

Effects of boron oxide substitution on the structure and bioactivity of SrO-containing bioactive glasses journal, February 2017

Effect of strontium substitution on the structure, ionic diffusion and dynamic properties of 45S5 Bioactive glasses journal, April 2012

The General Utility Lattice Program ( GULP ) journal, May 2003

Environment around strontium in silicate and aluminosilicate glasses journal, June 1999

Structure of Sodium Aluminosilicate Glasses journal, October 1990

Alkali ion migration mechanisms in silicate glasses probed by molecular dynamics simulations journal, June 2002

An enhanced resolution of the structural environment of zirconium in borosilicate glasses journal, December 2013

Biological performance of boron-modified bioactive glass particles implanted in rat tibia bone marrow journal, June 2006

Bonding mechanisms at the interface of ceramic prosthetic materials journal, November 1971

Structural Studies of Mixed Glass Former 0.35Na 2 O + 0.65[ x B 2 O 3 + (1 – x )P 2 O 5 ] Glasses by Raman and 11 B and 31 P Magic Angle Spinning Nuclear Magnetic Resonance Spectroscopies journal, February 2013

A neutron diffraction and MAS-NMR study of the structure of fast neutron irradiated vitreous silica journal, November 1992

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

Surface structures of sodium borosilicate glasses from molecular dynamics simulations journal, March 2017

Thermal expansion of high lead borate glasses and the boric oxide anomaly journal, August 1983

Radiation Effects in Glasses Used for Immobilization of High-level Waste and Plutonium Disposition journal, August 1997

The crystal structure of α sodium triborate, α-Na 2 O.3H 2 O 3 journal, March 1974

Short- and medium-range structure of amorphous zircon from molecular dynamics simulations journal, December 2006

Local structure of network modifier to network former ions in soda-lime alumino-borosilicate glasses journal, October 2016

Correction and addendum to “Nuclear Magnetic Resonance Studies of the Glasses in the System Na2OB2O3SiO2” journal, June 1979

The medium range structure of sodium silicate glasses: a molecular dynamics simulation journal, December 2004

Modeling oxide glasses with Born–Mayer–Huggins potentials: Effect of composition on structural changes journal, March 1997

Structure of International Simple Glass and properties of passivating layer formed in circumneutral pH conditions journal, February 2018

DL_POLY_3: new dimensions in molecular dynamics simulations via massive parallelism journal, January 2006

Mechanical and structural studies on sodium borosilicate glasses doped with Er2O3 using ultrasonic velocity and FTIR spectroscopy journal, January 2007

Cooling-rate effects in amorphous silica: A computer-simulation study journal, December 1996

Boroxol Rings in Liquid and Vitreous B 2 O 3 from First Principles journal, August 2008

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

Structural environments of incompatible elements in silicate glass/melt systems: II. UIV, UV, and UVI journal, December 1992

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

Self-healing capacity of nuclear glass observed by NMR spectroscopy journal, May 2016

B 2 O 3 /SiO 2 substitution effect on structure and properties of Na 2 O–CaO–SrO–P 2 O 5 –SiO 2 bioactive glasses from molecular dynamics simulations journal, January 2018

Cooling rate and stress relaxation in silica melts and glasses via microsecond molecular dynamics journal, July 2015

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

Principles of Pyrex® glass chemistry: structure–property relationships
journal, March 2014

Structure of rare-earth phosphate glasses by X-ray and neutron diffraction
journal, October 2005

Temperature dependent structural changes in borate, borosilicate and boroaluminate liquids: high-resolution 11B, 29Si and 27Al NMR studies
journal, May 1998

A new transferable interatomic potential for molecular dynamics simulations of borosilicate glasses
journal, October 2018

Sodium ion migration mechanisms in silicate glasses probed by molecular dynamics simulations
journal, August 2003

Current Understanding and Remaining Challenges in Modeling Long-Term Degradation of Borosilicate Nuclear Waste Glasses
journal, November 2013

Refinement of the crystal structure of andalusite
journal, August 1961

Medium-Range Structural Organization of Phosphorus-Bearing Borosilicate Glasses Revealed by Advanced Solid-State NMR Experiments and MD Simulations: Consequences of B/Si Substitutions
journal, October 2017

Effects of system size and cooling rate on the structure and properties of sodium borosilicate glasses from molecular dynamics simulations
journal, January 2018

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

Structures and transformation mechanisms of the η, γ and θ transition aluminas
journal, October 1991

The Crystal Structure of Boron Oxide.
journal, January 1953

Temperature-induced boron coordination change in alkali borate glasses and melts
journal, January 2003

Modeling of the Structure of Sodium Borosilicate Glasses Using Pair Potentials
journal, October 2012

Local structure of silicate glasses
journal, October 1981

Hardness and toughness of sodium borosilicate glasses via Vickers's indentations
journal, June 2015

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995

Europium environment and clustering in europium doped silica and sodium silicate glasses
journal, June 2011

An international initiative on long-term behavior of high-level nuclear waste glass
journal, June 2013

The Elastic Behaviour of a Crystalline Aggregate
journal, May 1952

A Neutron and X-Ray Diffraction Study of Bioglass® with Reverse Monte Carlo Modelling
journal, December 2007

Effect of ZrO2 on the structure and properties of soda-lime silicate glasses from molecular dynamics simulations
journal, July 2018

Structural role of ZrO2 and its impact on properties of boroaluminosilicate nuclear waste glasses
journal, June 2018

Mixed Network Former Effect on Structure, Physical Properties, and Bioactivity of 45S5 Bioactive Glasses: An Integrated Experimental and Molecular Dynamics Simulation Study
journal, February 2018

⁸⁷ Sr Solid-State NMR as a Structurally Sensitive Tool for the Investigation of Materials: Antiosteoporotic Pharmaceuticals and Bioactive Glasses
journal, July 2012

A structural investigation of α-Al ₂ O ₃ at 2170 K
journal, February 1980

11B NMR studies and structural modeling of Na2OB2O3SiO2 glasses of high soda content
journal, October 1983

Development of empirical potentials for sodium borosilicate glass systems
journal, September 2011

Nuclear magnetic resonance studies of the glasses in the system Na2OB2O3SiO2
journal, March 1978

Glass properties: compilation, evaluation, and prediction
journal, May 2005

Thermomechanical anomalies and polyamorphism in $B_{2} O_{3}$ glass: A molecular dynamics simulation study
journal, December 2006

Effect of Strontium Substitution on the Structure of 45S5 Bioglasses
journal, June 2011

Development of effective empirical potentials for molecular dynamics simulations of the structures and properties of boroaluminosilicate glasses
journal, December 2016

Structural insights for the International Simple Glass by combining X-ray absorption spectroscopic analysis and atomistic modelling
journal, November 2018

A computer simulation study of natural silicate melts. Part II: High pressure properties
journal, September 2007

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

Compositional dependence of the first sharp diffraction peaks in alkali silicate glasses: A molecular dynamics study
journal, September 2006

Structure of Cerium Phosphate Glasses: Molecular Dynamics Simulation: Structure of Cerium Phosphate Glasses
journal, May 2011

Insights from ab initio molecular dynamics simulations for a multicomponent oxide glass
journal, October 2017

Insight into silicate-glass corrosion mechanisms
journal, October 2008

Molecular Dynamics Simulation of the Structure and Hydroxylation of Silica Glass Surfaces
journal, September 2005

Network connectivity in aluminoborosilicate glasses: A high-resolution 11B, 27Al and 17O NMR study
journal, November 2005

Quantitative measurement of Q3 species in silicate and borosilicate glasses using Raman spectroscopy
journal, April 2008

Rare earth ion clustering behavior in europium doped silicate glasses: Simulation size and glass structure effect
journal, December 2012

Effects of boron oxide substitution on the structure and bioactivity of SrO-containing bioactive glasses
journal, February 2017

Effect of strontium substitution on the structure, ionic diffusion and dynamic properties of 45S5 Bioactive glasses
journal, April 2012

The General Utility Lattice Program ( GULP )
journal, May 2003

Environment around strontium in silicate and aluminosilicate glasses
journal, June 1999

Structure of Sodium Aluminosilicate Glasses
journal, October 1990

Alkali ion migration mechanisms in silicate glasses probed by molecular dynamics simulations
journal, June 2002

An enhanced resolution of the structural environment of zirconium in borosilicate glasses
journal, December 2013

Biological performance of boron-modified bioactive glass particles implanted in rat tibia bone marrow
journal, June 2006

Bonding mechanisms at the interface of ceramic prosthetic materials
journal, November 1971

Structural Studies of Mixed Glass Former 0.35Na ₂ O + 0.65[ x B ₂ O ₃ + (1 – x )P ₂ O ₅ ] Glasses by Raman and ¹¹ B and ³¹ P Magic Angle Spinning Nuclear Magnetic Resonance Spectroscopies
journal, February 2013

A neutron diffraction and MAS-NMR study of the structure of fast neutron irradiated vitreous silica
journal, November 1992

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

Surface structures of sodium borosilicate glasses from molecular dynamics simulations
journal, March 2017

Thermal expansion of high lead borate glasses and the boric oxide anomaly
journal, August 1983

Radiation Effects in Glasses Used for Immobilization of High-level Waste and Plutonium Disposition
journal, August 1997

The crystal structure of α sodium triborate, α-Na ₂ O.3H ₂ O ₃
journal, March 1974

Short- and medium-range structure of amorphous zircon from molecular dynamics simulations
journal, December 2006

Local structure of network modifier to network former ions in soda-lime alumino-borosilicate glasses
journal, October 2016

Correction and addendum to “Nuclear Magnetic Resonance Studies of the Glasses in the System Na2OB2O3SiO2”
journal, June 1979

The medium range structure of sodium silicate glasses: a molecular dynamics simulation
journal, December 2004

Modeling oxide glasses with Born–Mayer–Huggins potentials: Effect of composition on structural changes
journal, March 1997

Structure of International Simple Glass and properties of passivating layer formed in circumneutral pH conditions
journal, February 2018

DL_POLY_3: new dimensions in molecular dynamics simulations via massive parallelism
journal, January 2006

Mechanical and structural studies on sodium borosilicate glasses doped with Er2O3 using ultrasonic velocity and FTIR spectroscopy
journal, January 2007

Cooling-rate effects in amorphous silica: A computer-simulation study
journal, December 1996

Boroxol Rings in Liquid and Vitreous $B_{2} O_{3}$ from First Principles
journal, August 2008

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

Structural environments of incompatible elements in silicate glass/melt systems: II. UIV, UV, and UVI
journal, December 1992

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

Self-healing capacity of nuclear glass observed by NMR spectroscopy
journal, May 2016

B ₂ O ₃ /SiO ₂ substitution effect on structure and properties of Na ₂ O–CaO–SrO–P ₂ O ₅ –SiO ₂ bioactive glasses from molecular dynamics simulations
journal, January 2018

Cooling rate and stress relaxation in silica melts and glasses via microsecond molecular dynamics
journal, July 2015

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

The bond lengths in the sodium metaborate structure
journal, July 1963