Vanadium Oxidation States and Structural Role in Aluminoborosilicate Glasses: An Integrated Experimental and Molecular Dynamics Simulation Study

Lu, Xiaonan; Deng, Lu; Saslow, Sarah A.; Liu, Hongshen; Benmore, Chris J.; Parruzot, Benjamin P.; Reiser, Joelle T.; Kim, Seong H.; Ryan, Joseph V.; Vienna, John D.; Du, Jincheng

doi:10.1021/acs.jpcb.1c07134

Title: Vanadium Oxidation States and Structural Role in Aluminoborosilicate Glasses: An Integrated Experimental and Molecular Dynamics Simulation Study

Journal Article · Tue Nov 02 00:00:00 UTC 2021 · Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry

DOI: https://doi.org/10.1021/acs.jpcb.1c07134 · OSTI ID:1858334

Lu, Xiaonan ^[1]; Deng, Lu ^[2];

^[1]; Liu, Hongshen ^[3]; Benmore, Chris J. ^[4];

^[1];

^[3];

^[1]; Vienna, John D. ^[1];

^[2]

Energy and Environment Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, United States
Department of Materials Science and Engineering, University of North Texas, Denton, Texas 76203, United States
Department of Chemical Engineering, Materials Research Institute, Pennsylvania State University, University Park, Pennsylvania 16802, United States
Advanced Photon Source Facility, Argonne National Laboratory, Argonne, Illinois 60439, United States

Not Available

View Journal Article

Cite

Export

Save

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States); Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-06CH11357; AC05-76RL01830; SC0016584

OSTI ID:: 1858334

Report Number(s):: PNNL-SA-162939

Journal Information:: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry, Journal Name: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry Journal Issue: 44 Vol. 125; ISSN 1520-6106

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (86)

Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
Structure of Sulfate-Containing Glasses and the Structural State of SO3 Groups in Them (Review) Bobkova, N. M.; Trusova, E. E. Glass and Ceramics, Vol. 74, Issue 5-6 https://doi.org/10.1007/s10717-017-9951-y	journal	September 2017
Selection of optimum composition of aluminoborosilicate glasses with excellent dielectric properties according to orthogonal experiment design Zhang, Lulu; Lu, Yadong; Kang, Junfeng Journal of Materials Science: Materials in Electronics, Vol. 29, Issue 7 https://doi.org/10.1007/s10854-018-8545-y	journal	January 2018
Vanadium contribution in different glasses in view of the ligand field theory Nassar, Ali M. A.; Ghoneim, N. A. Journal of Non-Crystalline Solids, Vol. 46, Issue 2 https://doi.org/10.1016/0022-3093(81)90159-9	journal	November 1981
The comparison of molecular dynamics simulations with diffraction experiments Wright, Adrian C. Journal of Non-Crystalline Solids, Vol. 159, Issue 3 https://doi.org/10.1016/0022-3093(93)90232-M	journal	January 1993
Xanes (X-ray absorption near edge structure) of V in vanadium-iron phosphate glasses Bianconi, A.; Giovannelli, A.; Dovoli, I. Solid State Communications, Vol. 42, Issue 8 https://doi.org/10.1016/0038-1098(82)90605-6	journal	May 1982
F1s XPS of fluoride glasses and related fluoride crystals Kawamoto, Yoji; Ogura, Katsumi; Shojiya, Masanori Journal of Fluorine Chemistry, Vol. 96, Issue 2 https://doi.org/10.1016/S0022-1139(99)00068-8	journal	July 1999
X-ray photoelectron spectroscopy (XPS) and magnetization studies of iron–vanadium phosphate glasses Salim, M. A.; Khattak, G. D.; Fodor, P. S. Journal of Non-Crystalline Solids, Vol. 289, Issue 1-3 https://doi.org/10.1016/S0022-3093(01)00727-X	journal	August 2001
X-ray absorption studies of vanadium valence and local environment in borosilicate waste glasses using vanadium sulfide, silicate, and oxide standards McKeown, David A.; Muller, Isabelle S.; Matlack, Keith S. Journal of Non-Crystalline Solids, Vol. 298, Issue 2-3 https://doi.org/10.1016/S0022-3093(02)00945-6	journal	March 2002
Structure and magnetic properties of vanadium–sodium silicate glasses Mekki, A.; Khattak, G. D.; Holland, D. Journal of Non-Crystalline Solids, Vol. 318, Issue 1-2 https://doi.org/10.1016/S0022-3093(02)01883-5	journal	April 2003
X-ray absorption studies of manganese valence and local environment in borosilicate waste glasses McKeown, David A.; Kot, Wing K.; Gan, Hao Journal of Non-Crystalline Solids, Vol. 328, Issue 1-3 https://doi.org/10.1016/S0022-3093(03)00482-4	journal	October 2003
Vanadium incorporation in silica glasses Fritsch, E.; Babonneau, F.; Sanchez, C. Journal of Non-Crystalline Solids, Vol. 92, Issue 2-3 https://doi.org/10.1016/S0022-3093(87)80046-7	journal	July 1987
Molecular dynamics study of V2O5 glass Seshasayee, M.; Muruganandam, K. Solid State Communications, Vol. 105, Issue 4 https://doi.org/10.1016/S0038-1098(97)10106-5	journal	January 1998
Mixed-valence vanadium oxides studied by XPS Demeter, M.; Neumann, M.; Reichelt, W. Surface Science, Vol. 454-456 https://doi.org/10.1016/S0039-6028(00)00111-4	journal	May 2000
Characterization and reactivity of sodium aluminoborosilicate glass fiber surfaces Ortiz Rivera, Lymaris; Bakaev, Victor A.; Banerjee, Joy Applied Surface Science, Vol. 370 https://doi.org/10.1016/j.apsusc.2016.02.173	journal	May 2016
Effect of TiO2/V2O5 substitution on the optical and radiation shielding properties of alkali borate glasses: A Monte Carlo investigation Kebaili, Imen; Boukhris, Imed; Sayyed, M. I. Ceramics International, Vol. 46, Issue 16 https://doi.org/10.1016/j.ceramint.2020.07.042	journal	November 2020
Deciphering the atomic genome of glasses by topological constraint theory and molecular dynamics: A review Bauchy, Mathieu Computational Materials Science, Vol. 159 https://doi.org/10.1016/j.commatsci.2018.12.004	journal	March 2019
Determination of the V2p XPS binding energies for different vanadium oxidation states (V5+ to V0+) Silversmit, Geert; Depla, Diederik; Poelman, Hilde Journal of Electron Spectroscopy and Related Phenomena, Vol. 135, Issue 2-3 https://doi.org/10.1016/j.elspec.2004.03.004	journal	April 2004
Vanadium K edge XANES of synthetic and natural basaltic glasses and application to microscale oxygen barometry Sutton, S. R.; Karner, J.; Papike, J. Geochimica et Cosmochimica Acta, Vol. 69, Issue 9 https://doi.org/10.1016/j.gca.2004.10.013	journal	May 2005
Optical properties of 3d transition metal ion-doped sodium borosilicate glass Wen, Hongli; Tanner, Peter A. Journal of Alloys and Compounds, Vol. 625 https://doi.org/10.1016/j.jallcom.2014.11.094	journal	March 2015
Effect of V2O5 colorant on the optical properties and crystallization behaviors of lithium disilicate glass-ceramics Kim, Dami; Kim, Hyeong-Jun; Yoo, Sang-Im Journal of Alloys and Compounds, Vol. 836 https://doi.org/10.1016/j.jallcom.2020.155333	journal	September 2020
Sulfur behavior in silicate glasses and melts: Implications for sulfate incorporation in nuclear waste glasses as a function of alkali cation and V₂O₅ content Manara, D.; Grandjean, A.; Pinet, O. Journal of Non-Crystalline Solids, Vol. 353, Issue 1, p. 12-23 https://doi.org/10.1016/j.jnoncrysol.2006.09.041	journal	January 2007
The split network analysis for exploring composition–structure correlations in multi-component glasses: I. Rationalizing bioactivity-composition trends of bioglasses Edén, Mattias Journal of Non-Crystalline Solids, Vol. 357, Issue 6 https://doi.org/10.1016/j.jnoncrysol.2010.11.098	journal	March 2011
Vanadium and chromium redox behavior in borosilicate nuclear waste glasses McKeown, D. A.; Muller, I. S.; Gan, H. Journal of Non-Crystalline Solids, Vol. 357, Issue 14 https://doi.org/10.1016/j.jnoncrysol.2010.12.063	journal	July 2011
Insight into the structure of vanadium containing glasses: A molecular dynamics study Ori, Guido; Montorsi, Monia; Pedone, Alfonso Journal of Non-Crystalline Solids, Vol. 357, Issue 14 https://doi.org/10.1016/j.jnoncrysol.2011.02.002	journal	July 2011
Predicting the bioactivity of glasses using the network connectivity or split network models Hill, Robert G.; Brauer, Delia S. Journal of Non-Crystalline Solids, Vol. 357, Issue 24 https://doi.org/10.1016/j.jnoncrysol.2011.07.025	journal	December 2011
Effect of strontium substitution on the structure, ionic diffusion and dynamic properties of 45S5 Bioactive glasses Du, Jincheng; Xiang, Ye Journal of Non-Crystalline Solids, Vol. 358, Issue 8 https://doi.org/10.1016/j.jnoncrysol.2011.12.114	journal	April 2012
Lithium vanado-phosphate glasses: Structure and dynamics properties studied by molecular dynamics simulations Broglia, Giulia; Mugoni, Consuelo; Du, Jincheng Journal of Non-Crystalline Solids, Vol. 403 https://doi.org/10.1016/j.jnoncrysol.2014.07.003	journal	November 2014
Investigating structural features which control the dissolution of bioactive phosphate glasses: Beyond the network connectivity Christie, Jamieson K.; Ainsworth, Richard I.; de Leeuw, Nora H. Journal of Non-Crystalline Solids, Vol. 432 https://doi.org/10.1016/j.jnoncrysol.2015.01.016	journal	January 2016
Effect of vanadium on the optical and physical properties of lithium borate glasses Arya, S. K.; Kaur, G.; Singh, K. Journal of Non-Crystalline Solids, Vol. 432 https://doi.org/10.1016/j.jnoncrysol.2015.10.037	journal	January 2016
Influence of low concentration V and Co oxide doping on the dissolution behaviors of simplified nuclear waste glasses Lu, Xiaonan; Neeway, James J.; Ryan, Joseph V. Journal of Non-Crystalline Solids, Vol. 452 https://doi.org/10.1016/j.jnoncrysol.2016.08.026	journal	November 2016
Boron and pentavalent vanadium local environments in binary vanadium borate glasses Laorodphan, Nattapol; Pooddee, Panida; Kidkhunthod, Pinit Journal of Non-Crystalline Solids, Vol. 453 https://doi.org/10.1016/j.jnoncrysol.2016.10.005	journal	December 2016
Ion exchange strengthening and thermal expansion of glasses: Common origin and critical role of network connectivity Wang, Mengyi; Wang, Bu; Krishnan, N. M. Anoop Journal of Non-Crystalline Solids, Vol. 455 https://doi.org/10.1016/j.jnoncrysol.2016.10.027	journal	January 2017
Effect of B 2 O 3 content on structure-function of vanadium‑lithium-borate glasses probed by synchrotron-based XAS and vibrating sample magnetrometry technique Laorodphan, Nattapol; Kidkhunthod, Pinit; Khajonrit, Jessada Journal of Non-Crystalline Solids, Vol. 497 https://doi.org/10.1016/j.jnoncrysol.2018.04.045	journal	October 2018
Effect of vanadium oxide addition on thermomechanical behaviors of borosilicate glasses: Toward development of high crack resistant glasses for nuclear waste disposal Lu, Xiaonan; Sun, Ruofu; Huang, Liping Journal of Non-Crystalline Solids, Vol. 515 https://doi.org/10.1016/j.jnoncrysol.2019.04.009	journal	July 2019
Evaluation of classical interatomic potentials for molecular dynamics simulations of borosilicate glasses Lee, Kuo-Hao; Yang, Yongjian; Ziebarth, Benedikt Journal of Non-Crystalline Solids, Vol. 528 https://doi.org/10.1016/j.jnoncrysol.2019.119736	journal	January 2020
Quantitative structure-property relationship (QSPR) analysis of calcium aluminosilicate glasses based on molecular dynamics simulations Lu, Xiaonan; Du, Jincheng Journal of Non-Crystalline Solids, Vol. 530 https://doi.org/10.1016/j.jnoncrysol.2019.119772	journal	February 2020
Cooling rate effects on the structure of 45S5 bioglass: Insights from experiments and simulations Bhaskar, Pratik; Kumar, Rajesh; Maurya, Yashasvi Journal of Non-Crystalline Solids, Vol. 534 https://doi.org/10.1016/j.jnoncrysol.2020.119952	journal	April 2020
Structural features of Li2O–V2O5–B2O3 glasses: Experiment and molecular dynamics simulation Saetova, N. S.; Raskovalov, A. A.; Antonov, B. D. Journal of Non-Crystalline Solids, Vol. 545 https://doi.org/10.1016/j.jnoncrysol.2020.120253	journal	October 2020
Structures of Vanadium-Containing Silicate and Borosilicate Glasses: Vanadium Potential Development and MD Simulations Deng, Lu; Lu, Xiaonan; Vienna, John D. Journal of Non-Crystalline Solids, Vol. 575 https://doi.org/10.1016/j.jnoncrysol.2021.121223	journal	January 2022
Structural features of ISG borosilicate nuclear waste glasses revealed from high-energy X-ray diffraction and molecular dynamics simulations Lu, Xiaonan; Ren, Mengguo; Deng, Lu Journal of Nuclear Materials, Vol. 515 https://doi.org/10.1016/j.jnucmat.2018.12.041	journal	March 2019
Sintering and crystallisation of vanadium doped CaO–ZrO2–SiO2 glass-ceramics Siligardi, C.; Wu, J. P.; Boccaccini, A. R. Materials Letters, Vol. 60, Issue 13-14 https://doi.org/10.1016/j.matlet.2005.11.096	journal	June 2006
An international initiative on long-term behavior of high-level nuclear waste glass Gin, S.; Abdelouas, A.; Criscenti, L. J. Materials Today, Vol. 16, Issue 6 https://doi.org/10.1016/j.mattod.2013.06.008	journal	June 2013
Area detector corrections for high quality synchrotron X-ray structure factor measurements Skinner, Lawrie B.; Benmore, Chris J.; Parise, John B. Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 662, Issue 1 https://doi.org/10.1016/j.nima.2011.09.031	journal	January 2012
The role of V2O5 in the modification of structural, optical and electrical properties of vanadium barium borate glasses Sindhu, S.; Sanghi, S.; Agarwal, A. Physica B: Condensed Matter, Vol. 365, Issue 1-4 https://doi.org/10.1016/j.physb.2005.04.037	journal	August 2005
Hopping conductivity in V2O5-P2O5 glasses: Experiment and non-constant force field molecular dynamics Saiko, I. A.; Saetova, N. S.; Raskovalov, A. A. Solid State Ionics, Vol. 345 https://doi.org/10.1016/j.ssi.2019.115180	journal	February 2020
Reduction and Simultaneous Removal of ⁹⁹ Tc and Cr by Fe(OH) ₂ (s) Mineral Transformation Saslow, Sarah A.; Um, Wooyong; Pearce, Carolyn I. Environmental Science & Technology, Vol. 51, Issue 15 https://doi.org/10.1021/acs.est.7b02278	journal	July 2017
Cr(VI) Effect on Tc-99 Removal from Hanford Low-Activity Waste Simulant by Ferrous Hydroxide Saslow, Sarah A.; Um, Wooyong; Pearce, Carolyn I. Environmental Science & Technology https://doi.org/10.1021/acs.est.8b03314	journal	October 2018
Quantitative Structure–Property Relationship (QSPR) Analysis of ZrO ₂ -Containing Soda-Lime Borosilicate Glasses Lu, Xiaonan; Deng, Lu; Gin, Stéphane The Journal of Physical Chemistry B, Vol. 123, Issue 6 https://doi.org/10.1021/acs.jpcb.8b11108	journal	January 2019
Description of the Intermediate Length Scale Structural Motifs in Sodium Vanado-phosphate Glasses by Magnetic Resonance Spectroscopies Tricot, Gregory; Vezin, Hervé The Journal of Physical Chemistry C, Vol. 117, Issue 3 https://doi.org/10.1021/jp307518g	journal	January 2013
Structure of International Simple Glass and properties of passivating layer formed in circumneutral pH conditions Collin, Marie; Fournier, Maxime; Frugier, Pierre npj Materials Degradation, Vol. 2, Issue 1 https://doi.org/10.1038/s41529-017-0025-y	journal	February 2018
Structural role of ZrO2 and its impact on properties of boroaluminosilicate nuclear waste glasses Lu, Xiaonan; Deng, Lu; Kerisit, Sebastien npj Materials Degradation, Vol. 2, Issue 1 https://doi.org/10.1038/s41529-018-0041-6	journal	June 2018
Impacts of glass composition, pH, and temperature on glass forward dissolution rate Vienna, John D.; Neeway, James J.; Ryan, Joseph V. npj Materials Degradation, Vol. 2, Issue 1 https://doi.org/10.1038/s41529-018-0042-5	journal	August 2018
New High Capacity Cathode Materials for Rechargeable Li-ion Batteries: Vanadate-Borate Glasses Afyon, Semih; Krumeich, Frank; Mensing, Christian Scientific Reports, Vol. 4, Issue 1 https://doi.org/10.1038/srep07113	journal	November 2014
Structure–composition relationships of bioactive borophosphosilicate glasses probed by multinuclear ¹¹ B, ²⁹ Si, and ³¹ P solid state NMR Yu, Yang; Edén, Mattias RSC Advances, Vol. 6, Issue 103 https://doi.org/10.1039/C6RA15275A	journal	January 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 Ren, Mengguo; Lu, Xiaonan; Deng, Lu Physical Chemistry Chemical Physics, Vol. 20, Issue 20 https://doi.org/10.1039/C7CP08358K	journal	January 2018
DL_POLY_3: new dimensions in molecular dynamics simulations via massive parallelism Todorov, Ilian T.; Smith, William; Trachenko, Kostya Journal of Materials Chemistry, Vol. 16, Issue 20, p. 1911-1918 https://doi.org/10.1039/b517931a	journal	January 2006
Structure and diffusion of ZnO–SrO–CaO–Na2O–SiO2 bioactive glasses: a combined high energy X-ray diffraction and molecular dynamics simulations study Xiang, Ye; Du, Jincheng; Skinner, Lawrie B. RSC Advances, Vol. 3, Issue 17 https://doi.org/10.1039/c3ra23231j	journal	January 2013
Effects of system size and cooling rate on the structure and properties of sodium borosilicate glasses from molecular dynamics simulations Deng, Lu; Du, Jincheng The Journal of Chemical Physics, Vol. 148, Issue 2 https://doi.org/10.1063/1.5007083	journal	January 2018
Two-dimensional detector software: From real detector to idealised image or two-theta scan Hammersley, A. P.; Svensson, S. O.; Hanfland, M. High Pressure Research, Vol. 14, Issue 4-6, p. 235-248 https://doi.org/10.1080/08957959608201408	journal	January 1996
Structure and properties of amorphous V ₂ O ₅ Nabavi, M.; Sanchez, C.; Livage, J. Philosophical Magazine B, Vol. 63, Issue 4 https://doi.org/10.1080/13642819108205549	journal	April 1991
Elastic and structural properties of vanadium–lithium–borate glasses Sidkey, M. A.; Abd El-Moneim, A.; Gaafar, M. S. Philosophical Magazine, Vol. 88, Issue 11 https://doi.org/10.1080/14786430802279752	journal	April 2008
Structure, magnetic and positron lifetime studies on CaO–ZrO ₂ –SiO ₂ glass system doped with vanadium oxide Assem, E. E.; Mahmoud, K. R.; Sharshar, T. Journal of Physics D: Applied Physics, Vol. 39, Issue 4 https://doi.org/10.1088/0022-3727/39/4/020	journal	February 2006
Electronic structure of studied by x-ray photoelectron and x-ray emission spectroscopies Kurmaev, E. Z.; Cherkashenko, V. M.; Yarmoshenko, Yu M. Journal of Physics: Condensed Matter, Vol. 10, Issue 18 https://doi.org/10.1088/0953-8984/10/18/017	journal	May 1998
Intermediate range chemical ordering in amorphous and liquid water, Si, and Ge Benmore, C. J.; Hart, R. T.; Mei, Q. Physical Review B, Vol. 72, Issue 13 https://doi.org/10.1103/PhysRevB.72.132201	journal	October 2005
PDFgetX2: a GUI-driven program to obtain the pair distribution function from X-ray powder diffraction data Qiu, Xiangyun; Thompson, Jeroen W.; Billinge, Simon J. L. Journal of Applied Crystallography, Vol. 37, Issue 4, p. 678-678 https://doi.org/10.1107/S0021889804011744	journal	July 2004
Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides Shannon, R. D. Acta Crystallographica Section A, Vol. 32, Issue 5, p. 751-767 https://doi.org/10.1107/S0567739476001551	journal	September 1976
ATHENA , ARTEMIS , HEPHAESTUS : data analysis for X-ray absorption spectroscopy using IFEFFIT Ravel, B.; Newville, M. Journal of Synchrotron Radiation, Vol. 12, Issue 4 https://doi.org/10.1107/S0909049505012719	journal	June 2005
Initial Dissolution Rate of the International Simple Glass as a Function of pH and Temperature Measured Using Microchannel Flow-Through Test Method Inagaki, Yaohiro; Kikunaga, Taiki; Idemitsu, Kazuya International Journal of Applied Glass Science, Vol. 4, Issue 4 https://doi.org/10.1111/ijag.12043	journal	October 2013
New Insight into the Residual Rate of Borosilicate Glasses: Effect of S/V and Glass Composition Gin, Stéphane; Frugier, Pierre; Jollivet, Patrick International Journal of Applied Glass Science, Vol. 4, Issue 4 https://doi.org/10.1111/ijag.12048	journal	October 2013
Sulfur solubility in low activity waste glass and its correlation to melter tolerance Skidmore, Chloe H.; Vienna, John D.; Jin, Tongan International Journal of Applied Glass Science, Vol. 10, Issue 4 https://doi.org/10.1111/ijag.13272	journal	May 2019
Optical Spectra of the Various Valence States of Vanadium in Na2 O.2SiO2 Glass Johnston, W. D. Journal of the American Ceramic Society, Vol. 48, Issue 12 https://doi.org/10.1111/j.1151-2916.1965.tb14688.x	journal	December 1965
Optical Absorption of the Transition Elements in Vitreous Silica Schultz, Peter C. Journal of the American Ceramic Society, Vol. 57, Issue 7 https://doi.org/10.1111/j.1151-2916.1974.tb10908.x	journal	July 1974
Detection of Phase Separation by FTIR in a Liquid-Crystal-Display Substrate Aluminoborosilicate Glass Kato, Yoshinari; Yamazaki, Hiroki; Tomozawa, Minoru Journal of the American Ceramic Society, Vol. 84, Issue 9 https://doi.org/10.1111/j.1151-2916.2001.tb00967.x	journal	September 2001
Relationship Between Structure and Glass Transition Temperature in Low-silica Calcium Aluminosilicate Glasses: the Origin of the Anomaly at Low Silica Content: Structure and Glass Transition Temperature Relationship Cormier, Laurent; Neuville, Daniel R.; Calas, Georges Journal of the American Ceramic Society, Vol. 88, Issue 8 https://doi.org/10.1111/j.1551-2916.2005.00428.x	journal	May 2005
Selective Synthesis of Lithium Ion-Conductive β-LiVOPO ₄ Crystals via Glass-Ceramic Processing Nagamine, Kenta; Honma, Tsuyoshi; Komatsu, Takayuki Journal of the American Ceramic Society, Vol. 91, Issue 12 https://doi.org/10.1111/j.1551-2916.2008.02812.x	journal	December 2008
Toward Understanding the Effect of Low-Activity Waste Glass Composition on Sulfur Solubility Vienna, John D.; Kim, Dong-Sang; Muller, Isabelle S. Journal of the American Ceramic Society, Vol. 97, Issue 10 https://doi.org/10.1111/jace.13125	journal	July 2014
Vanadium in Borosilicate Glass Sengupta, Pranesh; Dey, Krishna K.; Halder, Rumu Journal of the American Ceramic Society, Vol. 98, Issue 1 https://doi.org/10.1111/jace.13303	journal	October 2014
Effects of optical dopants and laser wavelength on atom probe tomography analyses of borosilicate glasses Lu, Xiaonan; Schreiber, Daniel K.; Neeway, James J. Journal of the American Ceramic Society, Vol. 100, Issue 10 https://doi.org/10.1111/jace.14987	journal	June 2017
Development of boron oxide potentials for computer simulations of multicomponent oxide glasses Deng, Lu; Du, Jincheng Journal of the American Ceramic Society https://doi.org/10.1111/jace.16082	journal	October 2018
Effects of Al:Si and (Al + Na):Si ratios on the properties of the international simple glass, part II: Structure Lu, Xiaonan; Reiser, Joelle T.; Parruzot, Benjamin Journal of the American Ceramic Society, Vol. 104, Issue 1 https://doi.org/10.1111/jace.17447	journal	September 2020
Predicting the dissolution rate of borosilicate glasses using QSPR analysis based on molecular dynamics simulations Du, Jincheng; Lu, Xiaonan; Gin, Stéphane Journal of the American Ceramic Society, Vol. 104, Issue 9 https://doi.org/10.1111/jace.17857	journal	May 2021
Characterization of elastic and structural properties of alkali-borosilicate glasses doped with vanadium oxide using ultrasonic technique Laopaiboon, Raewat; Bootjomchai, Cherdsak Glass Physics and Chemistry, Vol. 41, Issue 4 https://doi.org/10.1134/S1087659615040124	journal	July 2015
Effects of cation field strength on structure and properties of boroaluminosilicate glasses Zhang, X. H.; Yue, Y. L.; Wu, H. T. Materials Research Innovations, Vol. 17, Issue 3 https://doi.org/10.1179/1433075X12Y.0000000051	journal	April 2013
SIXPack a Graphical User Interface for XAS Analysis Using IFEFFIT Webb, S. M. Physica Scripta https://doi.org/10.1238/Physica.Topical.115a01011	journal	January 2005
Structural behaviour of vanadium ions in alkali borosilicate glass for nuclear waste storage Suzuki, Masanori; Umesaki, Norimasa; Tanaka, Toshihiro Physics and Chemistry of Glasses: European Journal of Glass Science and Technology Part B, Vol. 59, Issue 4 https://doi.org/10.13036/17533562.59.4.027	journal	August 2018

Similar Records

Elucidating the Atomic Structures of the Gel Layer Formed during Aluminoborosilicate Glass Dissolution: An Integrated Experimental and Simulation Study

Journal Article · Mon May 02 00:00:00 UTC 2022 · Journal of Physical Chemistry. C · OSTI ID:1881015

Furutani, Kenta; Ohkubo, Takahiro; Du, Jincheng; +7 more

Structure and dynamics of a metallic glass: Molecular-dynamics simulations

Journal Article · Mon Nov 04 04:00:00 UTC 1985 · Phys. Rev. Lett.; (United States) · OSTI ID:6468662

Barnett, R N; Cleveland, C L; Landman, U

Structural, vibrational, and elastic properties of a calcium aluminosilicate glass from molecular dynamics simulations: The role of the potential

Journal Article · Mon Jul 14 04:00:00 UTC 2014 · Journal of Chemical Physics · OSTI ID:22308777

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
high energy x-ray diffraction
oxidation state
vanadium
x-ray absorption near edge spectroscopy

Title: Vanadium Oxidation States and Structural Role in Aluminoborosilicate Glasses: An Integrated Experimental and Molecular Dynamics Simulation Study

Citation Formats

References (86)

Similar Records

Related Subjects