Effects of Surface Orientation and Termination Plane on Glass‐to‐Crystal Transformation of Lithium Disilicate by Molecular Dynamics Simulations

Sun, Wei; Dierolf, Volkmar; Jain, Himanshu

doi:10.1002/pssb.202000427

Title: Effects of Surface Orientation and Termination Plane on Glass‐to‐Crystal Transformation of Lithium Disilicate by Molecular Dynamics Simulations

Abstract

Glass‐to‐crystal transformation of lithium disilicate is studied using molecular dynamics simulations using an effective partial charge potential. The structural evolution of the interface between glassy and crystalline lithium disilicate is analyzed to simulate crystallization of glass on pre‐existing crystal seeds. Besides previously used atomic number density, the distribution of Q _n species (Si tetrahedra with n bridging oxygen) is shown to be an effective parameter for following this transformation quantitatively. The early stages of crystal growth are significantly affected by the orientation and termination of the surface of adjacent crystal, as indicated by calculated atomic density, partial ordering, atomic segregation, and an increase in Q ₃ concentration. In particular, under‐coordinated Si within the outer crystal layer is found to be most effective in transforming the amorphous structure toward crystallinity. The increase in Q ₃ in the glass close to interface region most clearly shows the initial stage of lithium disilicate crystal growth.

Authors:

^[1]; Dierolf, Volkmar ^[1];

^[1]

Institute for Functional Materials and Devices Lehigh University Bethlehem PA 18015 USA

Publication Date:: Sun Dec 06 00:00:00 EST 2020

Sponsoring Org.:: USDOE

OSTI Identifier:: 1786543

Grant/Contract Number:: SC0005010

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physica Status Solidi B. Basic Solid State Physics

Additional Journal Information:: Journal Name: Physica Status Solidi B. Basic Solid State Physics Journal Volume: 258 Journal Issue: 9; Journal ID: ISSN 0370-1972

Publisher:: Wiley Blackwell (John Wiley & Sons)

Country of Publication:: Germany

Language:: English

Citation Formats


                    Sun, Wei, Dierolf, Volkmar, and Jain, Himanshu. Effects of Surface Orientation and Termination Plane on Glass‐to‐Crystal Transformation of Lithium Disilicate by Molecular Dynamics Simulations.  Germany: N. p., 2020. 
Web.  doi:10.1002/pssb.202000427.

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                    Sun, Wei, Dierolf, Volkmar, & Jain, Himanshu. Effects of Surface Orientation and Termination Plane on Glass‐to‐Crystal Transformation of Lithium Disilicate by Molecular Dynamics Simulations.  Germany.  https://doi.org/10.1002/pssb.202000427

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                    Sun, Wei, Dierolf, Volkmar, and Jain, Himanshu. Sun .  
"Effects of Surface Orientation and Termination Plane on Glass‐to‐Crystal Transformation of Lithium Disilicate by Molecular Dynamics Simulations".  Germany.  https://doi.org/10.1002/pssb.202000427.

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@article{osti_1786543,

  title        = {Effects of Surface Orientation and Termination Plane on Glass‐to‐Crystal Transformation of Lithium Disilicate by Molecular Dynamics Simulations},

  author       = {Sun, Wei and Dierolf, Volkmar and Jain, Himanshu},

  abstractNote = {Glass‐to‐crystal transformation of lithium disilicate is studied using molecular dynamics simulations using an effective partial charge potential. The structural evolution of the interface between glassy and crystalline lithium disilicate is analyzed to simulate crystallization of glass on pre‐existing crystal seeds. Besides previously used atomic number density, the distribution of Q n species (Si tetrahedra with n bridging oxygen) is shown to be an effective parameter for following this transformation quantitatively. The early stages of crystal growth are significantly affected by the orientation and termination of the surface of adjacent crystal, as indicated by calculated atomic density, partial ordering, atomic segregation, and an increase in Q 3 concentration. In particular, under‐coordinated Si within the outer crystal layer is found to be most effective in transforming the amorphous structure toward crystallinity. The increase in Q 3 in the glass close to interface region most clearly shows the initial stage of lithium disilicate crystal growth.},

  doi          = {10.1002/pssb.202000427},

  journal      = {Physica Status Solidi B. Basic Solid State Physics},

  number       = 9,

  volume       = 258,

  place        = {Germany},

  year         = {Sun Dec 06 00:00:00 EST 2020},

  month        = {Sun Dec 06 00:00:00 EST 2020}

}

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Title: Effects of Surface Orientation and Termination Plane on Glass‐to‐Crystal Transformation of Lithium Disilicate by Molecular Dynamics Simulations

Abstract

Citation Formats

Molecular Dynamics Study of Silica−Alumina Interfaces journal, January 1996

Interfacial structures of spinel crystals with borosilicate nuclear waste glasses from molecular dynamics simulations journal, February 2019

Crystallization of lithium disilicate-based multicomponent glasses – effect of silica/lithia ratio journal, January 2015

The nucleation mechanism of lithium dissilicate glass revisited journal, July 1996

A neutron diffraction, isotopic substitution study of the structure of Li2O·2SiO2 glass journal, July 1998

Erratum: “Development of boron oxide potentials for computer simulations of multicomponent oxide glasses” [J. Am. Ceram. Soc. 102 [5] 2482‐2505 (2019)] journal, December 2019

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

Cation clustering in lithium silicate glasses: Quantitative description by solid-state NMR and molecular dynamics simulations journal, August 2005

XRD investigation of metastable phase formation in Li2O–2SiO2 glass journal, October 1999

Microstructural evolution and physical behavior of a lithium disilicate glass–ceramic journal, August 2015

Local structure of silicate glasses journal, October 1981

GULP: A computer program for the symmetry-adapted simulation of solids journal, January 1997

Atomistic Structure of Sodium and Calcium Silicate Intergranular Films in Alumina journal, April 1999

Modeling of multicomponent glasses: a review journal, October 2001

Implicit glass model for simulation of crystal nucleation for glass-ceramics journal, November 2018

Further investigations of the effect of replacing lithium by sodium on lithium silicate scintillating glass efficiency journal, February 2012

A Review of Classical and Nonclassical Nucleation Theories journal, October 2016

Structural properties of glassy and liquid sodium tetrasilicate: comparison between ab initio and classical molecular dynamics simulations journal, September 2002

Partial ordering of glass networks adjacent to simulated glass–crystal interfaces journal, August 2011

Role of Lu and La in the intergranular films on growth of the prism surface in β-Si3N4: A molecular dynamics study journal, March 2016

29Si MAS–NMR studies of Qn structural units in metasilicate glasses and their nucleating ability journal, August 2000

Surface and bulk residual stresses in Li2O·2SiO2 glass–ceramics journal, July 2007

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

Structural aspects of the glass-to-crystal transition in sodium-calcium silicate glasses journal, May 2020

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

Molecular dynamics study of network statistics in lithium disilicate: Q n distribution and the pressure-volume diagram journal, August 2013

TEM and XRD study of early crystallization of lithium disilicate glasses journal, December 2003

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

Ceramics for Dental Applications: A Review journal, January 2010

The structural groups of alkali silicate glasses determined from 29Si MAS-NMR journal, January 1991

Crystallization of Lithium Disilicate Glass Using Microwave Processing journal, December 2011

Crystal nucleation and growth in glass-forming melts: Experiment and theory journal, January 2008

Induction time analysis of nucleation and crystal growth in di- and metasilicate glasses journal, October 1993

Structure of Sodium Aluminosilicate Glasses journal, October 1990

Structural Origin of the Thermal and Diffusion Behaviors of Lithium Aluminosilicate Crystal Polymorphs and Glasses journal, May 2016

Local ordering and interfacial structure between spinel crystal and aluminosilicate glasses from molecular dynamics simulations journal, August 2018

High-resolution oxygen-17 NMR of solids journal, May 1984

Surface Nucleation and Crystal Orientation in Lithium Silicate Glass Fibers journal, January 1964

The structure of alkali silicate glasses journal, November 1992

Dynamic processes in a silicate liquid from above melting to below the glass transition journal, November 2011

On the persistence of metastable crystal phases in lithium disilicate glass journal, September 2000

Short-Range and Medium-Range Order in Lithium Silicate Glasses, Part I: Diffraction Experiments and Results journal, November 1996

Phase evolution in lithium disilicate glass–ceramics based on non-stoichiometric compositions of a multi-component system: structural studies by 29Si single and double resonance solid state NMR journal, January 2011

Molecular Dynamics Computer Simulations of the Interface Structure of Calcium-Alumino-Silicate Intergranular Films between Combined Basal and Prism Planes of α-Al2O3: Computer Simulations of Interface Structure journal, December 2004

First sharp diffraction peak in silicate glasses: Structure and scattering length dependence journal, September 2005

Properties, crystallization mechanism and microstructure of lithium disilicate glass–ceramic journal, February 2010

SiO2–Na2O–B2O3 density: A comparison of experiments, simulations, and theory journal, December 2013

Atomistic Structure of Calcium Silicate Intergranular Films in Alumina Studied by Molecular Dynamics Simulations journal, August 1997

Molecular Dynamics Study of Silica−Alumina Interfaces
journal, January 1996

Interfacial structures of spinel crystals with borosilicate nuclear waste glasses from molecular dynamics simulations
journal, February 2019

Crystallization of lithium disilicate-based multicomponent glasses – effect of silica/lithia ratio
journal, January 2015

The nucleation mechanism of lithium dissilicate glass revisited
journal, July 1996

A neutron diffraction, isotopic substitution study of the structure of Li2O·2SiO2 glass
journal, July 1998

Erratum: “Development of boron oxide potentials for computer simulations of multicomponent oxide glasses” [J. Am. Ceram. Soc. 102 [5] 2482‐2505 (2019)]
journal, December 2019

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

Cation clustering in lithium silicate glasses: Quantitative description by solid-state NMR and molecular dynamics simulations
journal, August 2005

XRD investigation of metastable phase formation in Li2O–2SiO2 glass
journal, October 1999

Microstructural evolution and physical behavior of a lithium disilicate glass–ceramic
journal, August 2015

Local structure of silicate glasses
journal, October 1981

GULP: A computer program for the symmetry-adapted simulation of solids
journal, January 1997

Atomistic Structure of Sodium and Calcium Silicate Intergranular Films in Alumina
journal, April 1999

Modeling of multicomponent glasses: a review
journal, October 2001

Implicit glass model for simulation of crystal nucleation for glass-ceramics
journal, November 2018

Further investigations of the effect of replacing lithium by sodium on lithium silicate scintillating glass efficiency
journal, February 2012

A Review of Classical and Nonclassical Nucleation Theories
journal, October 2016

Structural properties of glassy and liquid sodium tetrasilicate: comparison between ab initio and classical molecular dynamics simulations
journal, September 2002

Partial ordering of glass networks adjacent to simulated glass–crystal interfaces
journal, August 2011

Role of Lu and La in the intergranular films on growth of the prism surface in β-Si3N4: A molecular dynamics study
journal, March 2016

29Si MAS–NMR studies of Qn structural units in metasilicate glasses and their nucleating ability
journal, August 2000

Surface and bulk residual stresses in Li2O·2SiO2 glass–ceramics
journal, July 2007

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

Structural aspects of the glass-to-crystal transition in sodium-calcium silicate glasses
journal, May 2020

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

Molecular dynamics study of network statistics in lithium disilicate: Q _n distribution and the pressure-volume diagram
journal, August 2013

TEM and XRD study of early crystallization of lithium disilicate glasses
journal, December 2003

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

Ceramics for Dental Applications: A Review
journal, January 2010

The structural groups of alkali silicate glasses determined from 29Si MAS-NMR
journal, January 1991

Crystallization of Lithium Disilicate Glass Using Microwave Processing
journal, December 2011

Crystal nucleation and growth in glass-forming melts: Experiment and theory
journal, January 2008

Induction time analysis of nucleation and crystal growth in di- and metasilicate glasses
journal, October 1993

Structure of Sodium Aluminosilicate Glasses
journal, October 1990

Structural Origin of the Thermal and Diffusion Behaviors of Lithium Aluminosilicate Crystal Polymorphs and Glasses
journal, May 2016

Local ordering and interfacial structure between spinel crystal and aluminosilicate glasses from molecular dynamics simulations
journal, August 2018

High-resolution oxygen-17 NMR of solids
journal, May 1984

Surface Nucleation and Crystal Orientation in Lithium Silicate Glass Fibers
journal, January 1964

The structure of alkali silicate glasses
journal, November 1992

Dynamic processes in a silicate liquid from above melting to below the glass transition
journal, November 2011

On the persistence of metastable crystal phases in lithium disilicate glass
journal, September 2000

Short-Range and Medium-Range Order in Lithium Silicate Glasses, Part I: Diffraction Experiments and Results
journal, November 1996

Phase evolution in lithium disilicate glass–ceramics based on non-stoichiometric compositions of a multi-component system: structural studies by 29Si single and double resonance solid state NMR
journal, January 2011

Molecular Dynamics Computer Simulations of the Interface Structure of Calcium-Alumino-Silicate Intergranular Films between Combined Basal and Prism Planes of α-Al2O3: Computer Simulations of Interface Structure
journal, December 2004

First sharp diffraction peak in silicate glasses: Structure and scattering length dependence
journal, September 2005

Properties, crystallization mechanism and microstructure of lithium disilicate glass–ceramic
journal, February 2010

SiO2–Na2O–B2O3 density: A comparison of experiments, simulations, and theory
journal, December 2013

Atomistic Structure of Calcium Silicate Intergranular Films in Alumina Studied by Molecular Dynamics Simulations
journal, August 1997