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Research Output 1999 2020

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Article
2020
Silicates
Alkalies
Constraint theory
alkalies
silicates

Evaluation of classical interatomic potentials for molecular dynamics simulations of borosilicate glasses

Lee, K. H., Yang, Y., Ziebarth, B., Mannstadt, W., Davis, M. J. & Mauro, J. C., Jan 15 2020, In : Journal of Non-Crystalline Solids. 528, 119736.

Research output: Contribution to journalArticle

Borosilicate glass
borosilicate glass
Molecular dynamics
Elastic moduli
molecular dynamics

Signatures of criticality in mining accidents and recurrent neural network forecasting model

Doss, K., Hanshew, A. S. & Mauro, J., Jan 1 2020, In : Physica A: Statistical Mechanics and its Applications. 537, 122656.

Research output: Contribution to journalArticle

Recurrent Neural Networks
Criticality
accidents
Accidents
forecasting

Topological understanding of the mixed alkaline earth effect in glass

Ding, Z., Wilkinson, C. J., Zheng, J., Lin, Y., Liu, H., Shen, J., Kim, S. H., Yue, Y., Ren, J., Mauro, J. C. & Zheng, Q., Jan 1 2020, In : Journal of Non-Crystalline Solids. 527, 119696.

Research output: Contribution to journalArticle

Earth (planet)
Glass
glass
Cations
Positive ions
2019
1 Citation (Scopus)

Atomic picture of structural relaxation in silicate glasses

Song, W., Li, X., Wang, B., Anoop Krishnan, N. M., Goyal, S., Smedskjaer, M. M., Mauro, J., Hoover, C. G. & Bauchy, M., Jun 10 2019, In : Applied Physics Letters. 114, 23, 233703.

Research output: Contribution to journalArticle

Open Access
silicates
glass
rings
sodium silicates
residual stress

Boron anomaly in the thermal conductivity of lithium borate glasses

Sørensen, S. S., Johra, H., Mauro, J. C., Bauchy, M. & Smedskjaer, M. M., Jul 1 2019, In : Physical Review Materials. 3, 7, 075601.

Research output: Contribution to journalArticle

lithium borates
Boron
Thermal conductivity
boron
Lithium

Charge carrier mobility of alkali silicate glasses calculated by molecular dynamics

Welch, R. S., Wilkinson, C. J., Mauro, J. C. & Bragatto, C. B., May 29 2019, In : Frontiers in Materials. 6, 121.

Research output: Contribution to journalArticle

Open Access
Silicates
Carrier mobility
Alkalies
Ionic conductivity
Charge carriers
1 Citation (Scopus)

Crack initiation in an indented metallic glass with embedded nanoparticle

Lee, K. H., Yang, Y. & Mauro, J., Jan 14 2019, In : Journal of Applied Physics. 125, 2, 025106.

Research output: Contribution to journalArticle

crack initiation
metallic glasses
shear
nanoparticles
modulus of elasticity
1 Citation (Scopus)

Data-driven glass/ceramic science research: Insights from the glass and ceramic and data science/informatics communities

De Guire, E., Bartolo, L., Brindle, R., Devanathan, R., Dickey, E. C., Fessler, J., French, R. H., Fotheringham, U., Harmer, M., Lara-Curzio, E., Lichtner, S., Maillet, E., Mauro, J., Mecklenborg, M., Meredig, B., Rajan, K., Rickman, J., Sinnott, S., Spahr, C., Suh, C. & 3 others, Tandia, A., Ward, L. & Weber, R., Nov 1 2019, In : Journal of the American Ceramic Society. 102, 11, p. 6385-6406 22 p.

Research output: Contribution to journalArticle

Glass ceramics
Glass
Functional materials
Health care
Learning algorithms
6 Citations (Scopus)

Effect of water on topological constraints in silica glass

Potter, A. R., Wilkinson, C. J., Kim, S. & Mauro, J., Feb 1 2019, In : Scripta Materialia. 160, p. 48-52 5 p.

Research output: Contribution to journalArticle

silica glass
Fused silica
Constraint theory
Glass
Water

Effects of water on the mechanical properties of silica glass using molecular dynamics

Mei, H., Yang, Y., van Duin, A. C. T., Sinnott, S. B., Mauro, J. C., Liu, L. & Fu, Z., Oct 1 2019, In : Acta Materialia. 178, p. 36-44 9 p.

Research output: Contribution to journalArticle

Fused silica
Molecular dynamics
Mechanical properties
Water
Silicon Dioxide

Glass-activated regeneration of volumetric muscle loss

Jia, W., Hu, H., Li, A., Deng, H., Hogue, C. L., Mauro, J. C., Zhang, C. & Fu, Q., Jan 1 2019, (Accepted/In press) In : Acta Biomaterialia.

Research output: Contribution to journalArticle

Glass
Muscle
Regeneration
Muscles
Intercellular Signaling Peptides and Proteins

Liquid fragility determination of oxide glass-formers using temperature-modulated DSC

Bechgaard, T. K., Gulbiten, O., Mauro, J., Yue, Y., Bauchy, M. & Smedskjaer, M. M., Jul 1 2019, In : International Journal of Applied Glass Science. 10, 3, p. 321-329 9 p.

Research output: Contribution to journalArticle

Oxides
Glass
Differential scanning calorimetry
Liquids
Temperature

Model-driven design of bioactive glasses: from molecular dynamics through machine learning

Montazerian, M., Zanotto, E. D. & Mauro, J. C., Jan 1 2019, (Accepted/In press) In : International Materials Reviews.

Research output: Contribution to journalArticle

Bioactive glass
Learning systems
Molecular dynamics
Fracture toughness
Cell adhesion

Modifier clustering and avoidance principle in borosilicate glasses: A molecular dynamics study

Wang, M., Smedskjaer, M. M., Mauro, J. & Bauchy, M., Jan 28 2019, In : Journal of Chemical Physics. 150, 4, 044502.

Research output: Contribution to journalArticle

Borosilicate glass
avoidance
borosilicate glass
Molecular dynamics
Cations

Optical properties of a melt-quenched metal–organic framework glass

Qiao, A., Tao, H., Carson, M. P., Aldrich, S. W., Thirion, L. M., Bennett, T. D., Mauro, J. & Yue, Y., Apr 1 2019, In : Optics Letters. 44, 7, p. 1623-1625 3 p.

Research output: Contribution to journalArticle

optical properties
glass
hot pressing
transmittance
bubbles

Perspectives on the scientific career and impact of Prabhat K. Gupta

Varshneya, A. K., Zanotto, E. D. & Mauro, J., Mar 1 2019, In : Journal of Non-Crystalline Solids: X. 1, 100011.

Research output: Contribution to journalArticle

Open Access
Noncrystalline solids
glass
Glass
topology
Crystallization

Predicting Composition-Structure Relations in Alkali Borosilicate Glasses Using Statistical Mechanics

Bødker, M. S., Sørensen, S. S., Mauro, J. C. & Smedskjaer, M. M., Jul 26 2019, In : Frontiers in Materials. 6, 175.

Research output: Contribution to journalArticle

Open Access
Statistical mechanics
Borosilicate glass
Alkalies
Glass
Potassium
1 Citation (Scopus)

Quantifying the internal stress in over-constrained glasses by molecular dynamics simulations

Li, X., Song, W., Smedskjaer, M. M., Mauro, J. C. & Bauchy, M., Mar 2019, In : Journal of Non-Crystalline Solids: X. 1, 100013.

Research output: Contribution to journalArticle

Open Access
residual stress
Molecular dynamics
Residual stresses
molecular dynamics
Glass
1 Citation (Scopus)

Quantitative prediction of the structure and properties of Li2O–Ta2O5–SiO2 glasses via phase diagram approach

Tan, L., Mauro, J. C., Peng, J., Yang, X. & Peng, M., Jan 2019, In : Journal of the American Ceramic Society. 102, 1, p. 185-194 10 p.

Research output: Contribution to journalArticle

Tantalum
Phase diagrams
Silicates
Glass
Lithium
3 Citations (Scopus)

Relative abundance of subsurface hydroxyl and molecular water species in silicate and aluminosilicate glasses

Luo, J., Amma, S. I., Chen, L., Ngo, D., Mauro, J., Pantano, C. G. & Kim, S., Apr 15 2019, In : Journal of Non-Crystalline Solids. 510, p. 179-185 7 p.

Research output: Contribution to journalArticle

Silicates
Aluminosilicates
Hydroxyl Radical
silicates
Glass

Simulation of glass network evolution during chemical strengthening: Resolution of the subsurface compression maximum anomaly

Macrelli, G., Varshneya, A. K. & Mauro, J., Oct 15 2019, In : Journal of Non-Crystalline Solids. 522, 119457.

Research output: Contribution to journalArticle

chemical evolution
Compaction
anomalies
Ion exchange
Glass
7 Citations (Scopus)

Statistical Mechanical Modeling of Borate Glass Structure and Topology: Prediction of Superstructural Units and Glass Transition Temperature

Bødker, M. S., Mauro, J., Youngman, R. E. & Smedskjaer, M. M., Feb 7 2019, In : Journal of Physical Chemistry B. 123, 5, p. 1206-1213 8 p.

Research output: Contribution to journalArticle

Borates
borates
glass transition temperature
topology
Topology
4 Citations (Scopus)
Open Access
Topology
Glass
Degrees of freedom (mechanics)
Rigidity
Free energy

Statistical Mechanical Model of Topological Fluctuations and the Intermediate Phase in Binary Phosphate Glasses

Kirchner, K. A., Bødker, M. S., Smedskjaer, M. M., Kim, S. & Mauro, J., Sep 5 2019, In : Journal of Physical Chemistry B. 123, 35, p. 7640-7648 9 p.

Research output: Contribution to journalArticle

phosphates
Phosphates
Glass
glass
Constraint theory

Structure, properties, and fabrication of calcium aluminate-based glasses

Lin, Y., Smedskjaer, M. M. & Mauro, J., Oct 1 2019, In : International Journal of Applied Glass Science. 10, 4, p. 488-501 14 p.

Research output: Contribution to journalArticle

Calcium
Fabrication
Glass
Optical fiber fabrication
Optical materials

The relativistic glass transition: A thought experiment

Wilkinson, C. J., Doss, K., Palmer, G. & Mauro, J., Jun 1 2019, In : Journal of Non-Crystalline Solids: X. 2, 100018.

Research output: Contribution to journalArticle

Open Access
Glass transition
Viscosity
glass transition temperature
Relativity
glass
5 Citations (Scopus)

Topological constraint model for the elasticity of glass-forming systems

Wilkinson, C. J., Zheng, Q., Huang, L. & Mauro, J., Jun 1 2019, In : Journal of Non-Crystalline Solids: X. 2, 100019.

Research output: Contribution to journalArticle

Open Access
Elasticity
elastic properties
Glass
glass
Elastic moduli
1 Citation (Scopus)

Topological constraint model of high lithium content borate glasses

Takeda, W., Wilkinson, C. J., Feller, S. A. & Mauro, J., Sep 1 2019, In : Journal of Non-Crystalline Solids: X. 3, 100028.

Research output: Contribution to journalArticle

Open Access
Constraint theory
borates
Lithium
lithium
lithium borates

Topological Control of Water Reactivity on Glass Surfaces: Evidence of a Chemically Stable Intermediate Phase

Wilkinson, C. J., Doss, K., Hahn, S. H., Keilbart, N., Potter, A. R., Smith, N. J., Dabo, I., Van Duin, A., Kim, S. & Mauro, J., Jun 26 2019, In : Journal of Physical Chemistry Letters. 10, 14, p. 3955-3960 6 p.

Research output: Contribution to journalArticle

reactivity
Glass
Water
glass
water

Topological model for Bi2O3-NaPO3 glasses. I. Prediction of glass transition temperature and fragility

Lee, K. H., Zheng, Q., Ren, J., Wilkinson, C. J., Yang, Y., Doss, K. & Mauro, J., Oct 1 2019, In : Journal of Non-Crystalline Solids. 521, 119534.

Research output: Contribution to journalArticle

glass transition temperature
Glass
glass
predictions
Chemical analysis
1 Citation (Scopus)

Topological Origins of the Mixed Alkali Effect in Glass

Wilkinson, C. J., Potter, A. R., Welch, R. S., Bragatto, C., Zheng, Q., Bauchy, M., Affatigato, M., Feller, S. A. & Mauro, J. C., Jul 9 2019, In : Journal of Physical Chemistry B. 123, 34, p. 7482-7489 8 p.

Research output: Contribution to journalArticle

Alkalies
alkalies
Glass
glass
Constraint theory
10 Citations (Scopus)

Understanding Glass through Differential Scanning Calorimetry

Zheng, Q., Zhang, Y., Montazerian, M., Gulbiten, O., Mauro, J., Zanotto, E. D. & Yue, Y., Jul 10 2019, In : Chemical Reviews. 119, 13, p. 7848-7939 92 p.

Research output: Contribution to journalArticle

Differential scanning calorimetry
Glass
Crystallization
Glass transition
Oxides

Understanding the molar volume of alkali-alkaline earth-silicate glasses via Voronoi polyhedra analysis

Yang, Y., Tokunaga, H., Ono, M., Hayashi, K. & Mauro, J. C., Jun 2019, In : Scripta Materialia. 166, p. 1-5 5 p.

Research output: Contribution to journalArticle

Silicates
Alkalies
polyhedrons
Density (specific gravity)
alkalies
2018
29 Citations (Scopus)

A metal-organic framework with ultrahigh glass-forming ability

Qiao, A., Bennett, T. D., Tao, H., Krajnc, A., Mali, G., Doherty, C. M., Thornton, A. W., Mauro, J. C., Greaves, G. N. & Yue, Y., Mar 9 2018, In : Science Advances. 4, 3, eaao6827.

Research output: Contribution to journalArticle

Glass
Metals
Crystallization
Entropy
Thermodynamics
29 Citations (Scopus)

A new transferable interatomic potential for molecular dynamics simulations of borosilicate glasses

Wang, M., Anoop Krishnan, N. M., Wang, B., Smedskjaer, M. M., Mauro, J. C. & Bauchy, M., Oct 15 2018, In : Journal of Non-Crystalline Solids. 498, p. 294-304 11 p.

Research output: Contribution to journalArticle

Borosilicate glass
borosilicate glass
Molecular dynamics
molecular dynamics
Computer simulation
7 Citations (Scopus)

Combining high hardness and crack resistance in mixed network glasses through high-temperature densification

Kapoor, S., Januchta, K., Youngman, R. E., Guo, X., Mauro, J. C., Bauchy, M., Rzoska, S. J., Bockowski, M., Jensen, L. R. & Smedskjaer, M. M., Jun 21 2018, In : Physical Review Materials. 2, 6, 063603.

Research output: Contribution to journalArticle

densification
Densification
hardness
cracks
Hardness
8 Citations (Scopus)

Compositional Dependence of Solubility/Retention of Molybdenum Oxides in Aluminoborosilicate-Based Model Nuclear Waste Glasses

Brehault, A., Patil, D., Kamat, H., Youngman, R. E., Thirion, L. M., Mauro, J. C., Corkhill, C. L., McCloy, J. S. & Goel, A., Feb 8 2018, In : Journal of Physical Chemistry B. 122, 5, p. 1714-1729 16 p.

Research output: Contribution to journalArticle

Radioactive Waste
Molybdenum oxide
molybdenum oxides
radioactive wastes
Radioactive wastes
4 Citations (Scopus)

Effect of nanoscale phase separation on the fracture behavior of glasses: Toward tough, yet transparent glasses

Tang, L., Anoop Krishnan, N. M., Berjikian, J., Rivera, J., Smedskjaer, M. M., Mauro, J. C., Zhou, W. & Bauchy, M., Nov 8 2018, In : Physical Review Materials. 2, 11, 113602.

Research output: Contribution to journalArticle

Phase separation
Glass
glass
Toughening
brittleness
3 Citations (Scopus)

Enabling Computational Design of ZIFs Using ReaxFF

Yang, Y., Kyung Shin, Y., Li, S., Bennett, T. D., Van Duin, A. & Mauro, J., Oct 18 2018, In : Journal of Physical Chemistry B. 122, 41, p. 9616-9624 9 p.

Research output: Contribution to journalArticle

Chemical stability
Glass
field theory (physics)
glass
Defects
11 Citations (Scopus)

Hardness of silicate glasses: Atomic-scale origin of the mixed modifier effect

Yu, Y., Wang, M., Anoop Krishnan, N. M., Smedskjaer, M. M., Deenamma Vargheese, K., Mauro, J., Balonis, M. & Bauchy, M., Jun 1 2018, In : Journal of Non-Crystalline Solids. 489, p. 16-21 6 p.

Research output: Contribution to journalArticle

Silicates
silicates
hardness
Hardness
Glass
4 Citations (Scopus)

Hybrid Monte Carlo technique for modeling of crystal nucleation and application to lithium disilicate glass-ceramics

McKenzie, M. E. & Mauro, J., Jun 15 2018, In : Computational Materials Science. 149, p. 202-207 6 p.

Research output: Contribution to journalArticle

Hybrid Monte Carlo
Glass-ceramics
Monte Carlo Techniques
Solvation
Glass ceramics
1 Citation (Scopus)

Implicit glass model for simulation of crystal nucleation for glass-ceramics

McKenzie, M. E., Goyal, S., Loeffler, T., Cai, L., Dutta, I., Baker, D. E. & Mauro, J. C., Dec 1 2018, In : npj Computational Materials. 4, 1, 59.

Research output: Contribution to journalArticle

Glass-ceramics
Glass ceramics
Nucleation
Silicates
Crystal

Modeling of delayed elasticity in glass

Zheng, Z., Mauro, J. & Allan, D. C., Nov 15 2018, In : Journal of Non-Crystalline Solids. 500, p. 432-442 11 p.

Research output: Contribution to journalArticle

Elasticity
elastic properties
Glass
glass
Viscosity
10 Citations (Scopus)

On the Prony series representation of stretched exponential relaxation

Mauro, J. & Mauro, Y. Z., Sep 15 2018, In : Physica A: Statistical Mechanics and its Applications. 506, p. 75-87 13 p.

Research output: Contribution to journalArticle

Prony series
Series Representation
exponential functions
Series
glass
4 Citations (Scopus)

Parametric study of temperature-modulated differential scanning calorimetry for high-temperature oxide glasses with varying fragility

Bechgaard, T. K., Gulbiten, O., Mauro, J. C. & Smedskjaer, M. M., Mar 15 2018, In : Journal of Non-Crystalline Solids. 484, p. 84-94 11 p.

Research output: Contribution to journalArticle

Oxides
Differential scanning calorimetry
heat measurement
Glass
scanning
4 Citations (Scopus)

Predicting Q-Speciation in Binary Phosphate Glasses Using Statistical Mechanics

Bødker, M. S., Mauro, J., Goyal, S., Youngman, R. E. & Smedskjaer, M. M., Aug 2 2018, In : Journal of Physical Chemistry B. 122, 30, p. 7609-7615 7 p.

Research output: Contribution to journalArticle

Statistical mechanics
statistical mechanics
phosphates
Phosphates
Glass
3 Citations (Scopus)

Prediction of the Glass Transition Temperatures of Zeolitic Imidazolate Glasses through Topological Constraint Theory

Yang, Y., Wilkinson, C. J., Lee, K. H., Doss, K., Bennett, T. D., Kyung Shin, Y., Van Duin, A. & Mauro, J., Dec 20 2018, In : Journal of Physical Chemistry Letters. 9, 24, p. 6985-6990 6 p.

Research output: Contribution to journalArticle

Constraint theory
glass transition temperature
Glass
glass
predictions
5 Citations (Scopus)

Predictive model for the composition dependence of glassy dynamics

Guo, X., Mauro, J. C., Allan, D. C. & Smedskjaer, M. M., Mar 2018, In : Journal of the American Ceramic Society. 101, 3, p. 1169-1179 11 p.

Research output: Contribution to journalArticle

glass
Glass
Chemical analysis
Viscosity
viscosity
2 Citations (Scopus)

RelaxPy: Python code for modeling of glass relaxation behavior

Wilkinson, C. J., Mauro, Y. Z. & Mauro, J., Jan 1 2018, In : SoftwareX. 7, p. 255-258 4 p.

Research output: Contribution to journalArticle

Glass
Viscosity
Relaxation time
Temperature
Materials properties