Structure and ionic diffusion of alkaline-earth ions in mixed cation glasses A2O–2MO–4SiO2 with molecular dynamics simulations

Konstantinou, Konstantinos; Sushko, Peter V.; Duffy, Dorothy M.

doi:10.1016/j.jnoncrysol.2015.05.005

Title: Structure and ionic diffusion of alkaline-earth ions in mixed cation glasses A₂O–2MO–4SiO₂ with molecular dynamics simulations

Authors:: Konstantinou, Konstantinos; Sushko, Peter V.; Duffy, Dorothy M.

Publication Date:: Sat Aug 01 00:00:00 EDT 2015

Sponsoring Org.:: USDOE

OSTI Identifier:: 1372116

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of Non-Crystalline Solids

Additional Journal Information:: Journal Name: Journal of Non-Crystalline Solids Journal Volume: 422 Journal Issue: C; Journal ID: ISSN 0022-3093

Publisher:: Elsevier

Country of Publication:: Netherlands

Language:: English

Citation Formats


                    Konstantinou, Konstantinos, Sushko, Peter V., and Duffy, Dorothy M. Structure and ionic diffusion of alkaline-earth ions in mixed cation glasses A2O–2MO–4SiO2 with molecular dynamics simulations.  Netherlands: N. p., 2015. 
Web.  doi:10.1016/j.jnoncrysol.2015.05.005.

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                    Konstantinou, Konstantinos, Sushko, Peter V., & Duffy, Dorothy M. Structure and ionic diffusion of alkaline-earth ions in mixed cation glasses A2O–2MO–4SiO2 with molecular dynamics simulations.  Netherlands.  https://doi.org/10.1016/j.jnoncrysol.2015.05.005

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                    Konstantinou, Konstantinos, Sushko, Peter V., and Duffy, Dorothy M. Sat .  
"Structure and ionic diffusion of alkaline-earth ions in mixed cation glasses A2O–2MO–4SiO2 with molecular dynamics simulations".  Netherlands.  https://doi.org/10.1016/j.jnoncrysol.2015.05.005.

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@article{osti_1372116,

  title        = {Structure and ionic diffusion of alkaline-earth ions in mixed cation glasses A2O–2MO–4SiO2 with molecular dynamics simulations},

  author       = {Konstantinou, Konstantinos and Sushko, Peter V. and Duffy, Dorothy M.},

  abstractNote = {},

  doi          = {10.1016/j.jnoncrysol.2015.05.005},

  journal      = {Journal of Non-Crystalline Solids},

  number       = C,

  volume       = 422,

  place        = {Netherlands},

  year         = {Sat Aug 01 00:00:00 EDT 2015},

  month        = {Sat Aug 01 00:00:00 EDT 2015}

}

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Works referenced in this record:

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Title: Structure and ionic diffusion of alkaline-earth ions in mixed cation glasses A2O–2MO–4SiO2 with molecular dynamics simulations

Citation Formats

Mixed alkaline earth effect in sodium aluminosilicate glasses journal, June 2013

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

The mixed alkali effect in glass journal, April 1969

Ionic conductivity of glasses with two and three types of alkali ions journal, March 2005

Elastic Properties and Short-to Medium-Range Order in Glasses journal, October 2007

Determination of divalent cation mobilities in glass by dynamic mechanical thermal analysis (DMTA): evidence for cation coupling effects journal, January 1998

Far-infrared spectra of alkali germanate glasses and correlation with electrical conductivity journal, October 1996

MD study of the mixed alkali effect in a lithium&.zsbnd;potassium metasilicate glass journal, April 1995

Diffusion of calcium and barium in alkali alkaline-earth silicate glasses journal, June 2002

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

The Atomic Arrangement in Glass journal, October 1932

Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides journal, September 1976

Structure of mixed alkali/alkaline-earth silicate glasses from neutron diffraction and vibrational spectroscopy journal, August 2005

Cooling rate and size effects on the medium-range structure of multicomponent oxide glasses simulated by molecular dynamics journal, September 2013

‘Universal’ curve of ionic conductivities in binary alkali germanate glasses journal, March 2006

Cation diffusion and ionic conductivity in soda-lime silicate glasses journal, January 2005

Mixed alkali effect in xK2O-(30−x) Na2O-30P2O5-40ZnO glasses journal, September 2010

Infrared reflectance investigation of alkali diborate glasses journal, February 1993

Ring statistics analysis of topological networks: New approach and application to amorphous GeS2 and SiO2 systems journal, June 2010

Ring structure of the crystalline and amorphous forms of silicon dioxide journal, February 1990

Ion diffusion and mechanical losses in mixed alkali glasses journal, November 2006

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

Structure and diffusion of ZnO–SrO–CaO–Na2O–SiO2 bioactive glasses: a combined high energy X-ray diffraction and molecular dynamics simulations study journal, January 2013

Mechanical Relaxations in Mixed Alkali Silicate Glasses: II, Discussion journal, April 1970

Self- and foreign alkaline-earth diffusion in mixed cation silicate glasses journal, March 2009

DL_POLY_2.0: A general-purpose parallel molecular dynamics simulation package journal, June 1996

Barium diffusion in mixed cation glasses journal, January 2007

A New Self-Consistent Empirical Interatomic Potential Model for Oxides, Silicates, and Silica-Based Glasses journal, June 2006

Role of Magnesium in Soda-Lime Glasses: Insight into Structural, Transport, and Mechanical Properties through Computer Simulations journal, June 2008

Reconciling ionic-transport properties with atomic structure in oxide glasses journal, September 1995

On the mobility of alkaline earth ions in mixed alkali alkaline earth silicate glasses journal, October 2003

Mixed alkali effect on Vickers hardness and cracking journal, July 2012

Mixed alkaline–earth effects in ion conducting glasses journal, March 2000

Sodium and silver environments and ion-exchange processes in silicate and aluminosilicate glasses journal, September 1993

Cation sites in mixed-alkali oxide glasses: correlations of NMR chemical shift data with site size and bond distance journal, September 1998

Mechanical properties of silicate glasses as a function of composition journal, October 2010

Die Berechnung optischer und elektrostatischer Gitterpotentiale journal, January 1921

Structure and dynamics of bioactive phosphosilicate glasses and melts from ab initio molecular dynamics simulations journal, December 2007

Sodium migration pathways in multicomponent silicate glasses: Car–Parrinello molecular dynamics simulations journal, July 2010

Elastic and dynamical properties of alkali-silicate glasses from computer simulations techniques journal, March 2008

Local cation environments in mixed alkali silicate glasses studied by multinuclear single and double resonance magic-angle spinning NMR journal, July 1997

Mixed alkali glasses — Their properties and uses journal, August 1976

Cation vibrations in inorganic oxide glasses journal, September 1972

EXAFS and the structure of glass journal, May 1985

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

Title: Structure and ionic diffusion of alkaline-earth ions in mixed cation glasses A₂O–2MO–4SiO₂ with molecular dynamics simulations

Mixed alkaline earth effect in sodium aluminosilicate glasses
journal, June 2013

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

The mixed alkali effect in glass
journal, April 1969

Ionic conductivity of glasses with two and three types of alkali ions
journal, March 2005

Elastic Properties and Short-to Medium-Range Order in Glasses
journal, October 2007

Determination of divalent cation mobilities in glass by dynamic mechanical thermal analysis (DMTA): evidence for cation coupling effects
journal, January 1998

Far-infrared spectra of alkali germanate glasses and correlation with electrical conductivity
journal, October 1996

MD study of the mixed alkali effect in a lithium&.zsbnd;potassium metasilicate glass
journal, April 1995

Diffusion of calcium and barium in alkali alkaline-earth silicate glasses
journal, June 2002

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

The Atomic Arrangement in Glass
journal, October 1932

Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
journal, September 1976

Structure of mixed alkali/alkaline-earth silicate glasses from neutron diffraction and vibrational spectroscopy
journal, August 2005

Cooling rate and size effects on the medium-range structure of multicomponent oxide glasses simulated by molecular dynamics
journal, September 2013

‘Universal’ curve of ionic conductivities in binary alkali germanate glasses
journal, March 2006

Cation diffusion and ionic conductivity in soda-lime silicate glasses
journal, January 2005

Mixed alkali effect in xK2O-(30−x) Na2O-30P2O5-40ZnO glasses
journal, September 2010

Infrared reflectance investigation of alkali diborate glasses
journal, February 1993

Ring statistics analysis of topological networks: New approach and application to amorphous GeS2 and SiO2 systems
journal, June 2010

Ring structure of the crystalline and amorphous forms of silicon dioxide
journal, February 1990

Ion diffusion and mechanical losses in mixed alkali glasses
journal, November 2006

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

Structure and diffusion of ZnO–SrO–CaO–Na2O–SiO2 bioactive glasses: a combined high energy X-ray diffraction and molecular dynamics simulations study
journal, January 2013

Mechanical Relaxations in Mixed Alkali Silicate Glasses: II, Discussion
journal, April 1970

Self- and foreign alkaline-earth diffusion in mixed cation silicate glasses
journal, March 2009

DL_POLY_2.0: A general-purpose parallel molecular dynamics simulation package
journal, June 1996

Barium diffusion in mixed cation glasses
journal, January 2007

A New Self-Consistent Empirical Interatomic Potential Model for Oxides, Silicates, and Silica-Based Glasses
journal, June 2006

Role of Magnesium in Soda-Lime Glasses: Insight into Structural, Transport, and Mechanical Properties through Computer Simulations
journal, June 2008

Reconciling ionic-transport properties with atomic structure in oxide glasses
journal, September 1995

On the mobility of alkaline earth ions in mixed alkali alkaline earth silicate glasses
journal, October 2003

Mixed alkali effect on Vickers hardness and cracking
journal, July 2012

Mixed alkaline–earth effects in ion conducting glasses
journal, March 2000

Sodium and silver environments and ion-exchange processes in silicate and aluminosilicate glasses
journal, September 1993

Cation sites in mixed-alkali oxide glasses: correlations of NMR chemical shift data with site size and bond distance
journal, September 1998

Mechanical properties of silicate glasses as a function of composition
journal, October 2010

Die Berechnung optischer und elektrostatischer Gitterpotentiale
journal, January 1921

Structure and dynamics of bioactive phosphosilicate glasses and melts from ab initio molecular dynamics simulations
journal, December 2007

Sodium migration pathways in multicomponent silicate glasses: Car–Parrinello molecular dynamics simulations
journal, July 2010

Elastic and dynamical properties of alkali-silicate glasses from computer simulations techniques
journal, March 2008

Local cation environments in mixed alkali silicate glasses studied by multinuclear single and double resonance magic-angle spinning NMR
journal, July 1997

Mixed alkali glasses — Their properties and uses
journal, August 1976

Cation vibrations in inorganic oxide glasses
journal, September 1972

EXAFS and the structure of glass
journal, May 1985

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