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:: 2019-07-23

Research Org.:: Lawrence Berkeley National Lab. (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         = {2019},

  month        = {7}

}

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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—The dissolution kinetics of five chemically complex and two chemically simple borosilicate glass compositions (Na-B-Si±Al) were determined over a range of solution saturation values by varying the flow-through rates (1 to 100 mL d^-1) in a dynamic single-pass flow-through (SPFT) apparatus. The chemically complex borosilicate glasses are representative of prospective hosts for radioactive waste disposal and are characterized by relatively high molar Si/(Si+Al) and Na/(Al+B) ratios (>0.7 and >1.0, respectively). Analysis by x-ray absorption spectroscopy (XAS) indicates that the fraction of ivB to iiiB (N₄) varies from 0.66 to 0.70. Despite large differences in bulk chemistry, values of δ ²⁹Simore »« 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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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

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

The interaction between water and aluminosilicate magmas journal, April 1992

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

Peraluminous viscosity maxima in Na2OAl2O3SiO2 liquids: The role of triclusters in tectosilicate melts journal, July 1997

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

A model for H2O solubility mechanisms in albite melts from infrared spectroscopy and molecular orbital calculations journal, March 1993

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

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

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

The interaction between water and aluminosilicate magmas
journal, April 1992

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

Peraluminous viscosity maxima in Na2OAl2O3SiO2 liquids: The role of triclusters in tectosilicate melts
journal, July 1997

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

A model for H2O solubility mechanisms in albite melts from infrared spectroscopy and molecular orbital calculations
journal, March 1993

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