Rare Earth and Transition Metal Containing Glasses

Du, Jincheng; Montorsi, Monia; Barbi, Silvia; Lu, Xiaonan

doi:10.1002/9781118939079.ch12

Rare Earth and Transition Metal Containing Glasses

Other · 01 April 2022 · Atomistic Simulations of Glasses

DOI:https://doi.org/10.1002/9781118939079.ch12· OSTI ID:1903002

Du, Jincheng; Montorsi, Monia; Barbi, Silvia; Lu, Xiaonan

Transition metal (TM) and rare earth (RE) ions have been incorporated into many glass systems such as silicate, phosphate, and borosilicate-based oxide glasses, as well as in halide and chalcogenide glasses, that find applications ranging from optical, photonic, and magnetic devices, solid-state battery, to nuclear waste disposal. Understanding the structural role of RE and TM in these glasses can help to develop glass compositions for targeted applications with either high-optical emission efficiency, electrical conductivity, or chemical durability. In this chapter, we first provide a general introduction of the applications and structural features of RE and TM in glasses, then the critical aspects of molecular dynamics (MD) simulations of these glasses such as interatomic potentials, structural analysis tools to study RE and TM ions in glasses and their clustering behaviors, Quantitative Structure–Property Analysis (QSPR), diffusion and dynamic property calculations, and electronic structure calculations to understand electronic defects such as charge trapping and radiation effects are introduced. Three representative case studies are presented: the first one is on MD simulations of erbium- and europium-doped silica and silicate glasses, as well as cerium doped aluminophosphate glasses, that revealed the effect of glass composition on RE ion local structure and clustering behavior. Electronic structure calculations of cerium-doped glass show how the existence of multioxidation states help to mediate radiation-induced damages caused by excited electron–hole pairs was also discussed. The second one focuses on alkali vanadophosphate glasses where the existence of two vanadium oxidation states help to provide electronic conduction in the glasses while alkali ions provide ionic conduction. MD simulations were used to understand vanadium environments and other structural aspects in the phosphate glasses, as well as the ionic transport behaviors of alkali ions. The third case study is on zirconium-containing borosilicate and aluminosilicate glasses that find wide applications in nuclear waste disposal. MD simulations help to provide structural details of zirconium ions that are validated by diffraction and EXAFS spectra. The structural information was used to interpret changes of mechanical properties and chemical durability by using QSPR and other analyses-based MD-generated structure models.

Research Organization:: Univ. of North Texas, Denton, TX (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

DOE Contract Number:: SC0016584

OSTI ID:: 1903002

Journal Information:: Atomistic Simulations of Glasses, Journal Name: Atomistic Simulations of Glasses

Country of Publication:: United States

Language:: English

References (141)

Molecular Dynamics Simulations and Structural Descriptors of Radioisotope Glass Vectors for In Situ Radiotherapy Christie, Jamieson K.; Tilocca, Antonio The Journal of Physical Chemistry B, Vol. 116, Issue 41 https://doi.org/10.1021/jp304200f	journal	October 2012
The effect of redox state on the local structural environment of iron in silicate glasses: a combined XAFS spectroscopy, molecular dynamics, and bond valence study Farges, François; Lefrère, Yannick; Rossano, Stéphanie Journal of Non-Crystalline Solids, Vol. 344, Issue 3 https://doi.org/10.1016/j.jnoncrysol.2004.07.050	journal	October 2004
Computational Modeling of Silicate Glasses: A Quantitative Structure-Property Relationship Perspective Pedone, Alfonso; Menziani, Maria Cristina Molecular Dynamics Simulations of Disordered Materials https://doi.org/10.1007/978-3-319-15675-0_5	book	January 2015
Current Understanding and Remaining Challenges in Modeling Long-Term Degradation of Borosilicate Nuclear Waste Glasses Vienna, John D.; Ryan, Joseph V.; Gin, Stéphane International Journal of Applied Glass Science, Vol. 4, Issue 4 https://doi.org/10.1111/ijag.12050	journal	November 2013
Simulation studies of silicates and phosphates Vessal, Behnam Journal of Non-Crystalline Solids, Vol. 177 https://doi.org/10.1016/0022-3093(94)90520-7	journal	November 1994
Clustering in erbium‐doped silica glass fibers analyzed using 980 nm excited‐state absorption Quimby, R. S.; Miniscalco, W. J.; Thompson, B. Journal of Applied Physics, Vol. 76, Issue 8 https://doi.org/10.1063/1.357278	journal	October 1994
The Structural Properties of Cations in Nuclear Glasses Calas, Georges; Galoisy, Laurence; Cormier, Laurent Procedia Materials Science, Vol. 7 https://doi.org/10.1016/j.mspro.2014.10.005	journal	January 2014
Boron Speciation in Soda-Lime Borosilicate Glasses Containing Zirconium: Boron Speciation in Soda-Lime Borosilicate Glasses Angeli, Frédéric; Charpentier, Thibault; De Ligny, Dominique Journal of the American Ceramic Society, Vol. 93, Issue 9 https://doi.org/10.1111/j.1551-2916.2010.03771.x	journal	April 2010
Structural stability, electronic and thermodynamic properties of VOPO4 polymorphs from DFT+U calculations Sun, Wei; Du, Jincheng Computational Materials Science, Vol. 126 https://doi.org/10.1016/j.commatsci.2016.09.046	journal	January 2017
A complete study of amorphous iron phosphate structure Al-Hasni, Bushra M.; Mountjoy, Gavin; Barney, Emma Journal of Non-Crystalline Solids, Vol. 380 https://doi.org/10.1016/j.jnoncrysol.2013.08.031	journal	November 2013
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
Structure, magnetic, and electrical studies on vanadium phosphate glasses containing different oxides Assem, E. E.; Elmehasseb, I. Journal of Materials Science, Vol. 46, Issue 7 https://doi.org/10.1007/s10853-010-5040-0	journal	November 2010
The study of interactions between iron and vanadium ions in semiconducting barium-vanadate glasses doped with Fe2O3 Bogomolova, L. D.; Glassova, M. P.; Dubatovko, O. E. Journal of Non-Crystalline Solids, Vol. 58, Issue 1 https://doi.org/10.1016/0022-3093(83)90104-7	journal	October 1983
Cation clustering in lithium silicate glasses: Quantitative description by solid-state NMR and molecular dynamics simulations Voigt, Ulrike; Lammert, Heiko; Eckert, Hellmut Physical Review B, Vol. 72, Issue 6 https://doi.org/10.1103/PhysRevB.72.064207	journal	August 2005
Quantitative Structure−Property Relationships of Potentially Bioactive Fluoro Phospho-silicate Glasses Lusvardi, G.; Malavasi, G.; Tarsitano, F. The Journal of Physical Chemistry B, Vol. 113, Issue 30 https://doi.org/10.1021/jp809805z	journal	July 2009
Study of the Structural Role of Gallium and Aluminum in 45S5 Bioactive Glasses by Molecular Dynamics Simulations Malavasi, Gianluca; Pedone, Alfonso; Menziani, Maria Cristina The Journal of Physical Chemistry B, Vol. 117, Issue 15 https://doi.org/10.1021/jp400721g	journal	April 2013
Effects of CaO/P2O5 ratio on the structure and elastic properties of SiO2–CaO–Na2O–P2O5 bioglasses Lin, Chung-Cherng; Chen, Shih-Fan; Leung, Kak Si Journal of Materials Science: Materials in Medicine, Vol. 23, Issue 2 https://doi.org/10.1007/s10856-011-4504-3	journal	November 2011
Elucidation of the Structural Role of Fluorine in Potentially Bioactive Glasses by Experimental and Computational Investigation Lusvardi, G.; Malavasi, G.; Cortada, M. The Journal of Physical Chemistry B, Vol. 112, Issue 40 https://doi.org/10.1021/jp803031z	journal	September 2008
Defects in amorphous insulators Griscom, D. L. Journal of Non-Crystalline Solids, Vol. 31, Issue 1-2 https://doi.org/10.1016/0022-3093(78)90107-2	journal	December 1978
Effect of ZrO2 crystallization on ion exchange properties in aluminosilicate glass Guo, Yunlan; Liu, Chao; Wang, Jing Journal of the European Ceramic Society, Vol. 40, Issue 5 https://doi.org/10.1016/j.jeurceramsoc.2020.01.001	journal	May 2020
A survey of transition-metal-containing phosphate glasses Mercier, Cyrille; Palavit, Gérard; Montagne, Lionel Comptes Rendus Chimie, Vol. 5, Issue 11 https://doi.org/10.1016/S1631-0748(02)01437-6	journal	November 2002
X-ray photoelectron spectroscopy (XPS) and FTIR studies of vanadium barium phosphate glasses Majjane, Abdelilah; Chahine, Abdelkrim; Et-tabirou, Mohamed Materials Chemistry and Physics, Vol. 143, Issue 2 https://doi.org/10.1016/j.matchemphys.2013.10.013	journal	January 2014
Composition-Structure Relationships in Simplified Nuclear Waste Glasses: 2. The Effect of ZrO2 Additions: Composition-Structure Relationships in Simplified Nuclear Waste Glasses Connelly, Andrew J.; Travis, Karl P.; Hand, Russell J. Journal of the American Ceramic Society, Vol. 94, Issue 1 https://doi.org/10.1111/j.1551-2916.2010.04036.x	journal	September 2010
Influence of zirconium on the structure of pristine and leached soda-lime borosilicate glasses: Towards a quantitative approach by 17O MQMAS NMR Angeli, Frédéric; Charpentier, Thibault; Gaillard, Marina Journal of Non-Crystalline Solids, Vol. 354, Issue 31 https://doi.org/10.1016/j.jnoncrysol.2008.03.046	journal	August 2008
First investigations of the influence of IVB elements (Ti, Zr, and Hf) on the chemical durability of soda-lime borosilicate glasses Bergeron, Boris; Galoisy, Laurence; Jollivet, Patrick Journal of Non-Crystalline Solids, Vol. 356, Issue 44-49 https://doi.org/10.1016/j.jnoncrysol.2010.07.065	journal	October 2010
Prediction of refractive indices of linear polymers by a four-descriptor QSPR model Xu, Jie; Chen, Biao; Zhang, Qijin Polymer, Vol. 45, Issue 26 https://doi.org/10.1016/j.polymer.2004.10.057	journal	December 2004
Iron redox equilibrium, structure and properties of iron phosphate glasses Fang, Xiangyu; Ray, Chandra S.; Moguš-Milanković, Andrea Journal of Non-Crystalline Solids, Vol. 283, Issue 1-3 https://doi.org/10.1016/S0022-3093(01)00416-1	journal	May 2001
EPR study of V2O5–P2O5–Li2O glass system Ardelean, I.; Cozar, O.; Vedeanu, N. Journal of Materials Science: Materials in Electronics, Vol. 18, Issue 9 https://doi.org/10.1007/s10854-006-9107-2	journal	February 2007
Nonlinear Optical Properties of TeO2-Based Glasses: MOx-TeO2 (M = Sc, Ti, V, Nb, Mo, Ta, and W) Binary Glasses Kim, Sae-Hoon; Yoko, Toshinobu Journal of the American Ceramic Society, Vol. 78, Issue 4 https://doi.org/10.1111/j.1151-2916.1995.tb08437.x	journal	April 1995
Evidence for 6-Coordinated Zirconium in Inactive Nuclear Waste Glasses Galoisy, Laurence; Pélegrin, Emmanuèle; Arrio, Marie-Anne Journal of the American Ceramic Society, Vol. 82, Issue 8 https://doi.org/10.1111/j.1151-2916.1999.tb02065.x	journal	August 1999
Effect of ZrO2 on the structure and properties of soda-lime silicate glasses from molecular dynamics simulations Lu, Xiaonan; Deng, Lu; Du, Jincheng Journal of Non-Crystalline Solids, Vol. 491 https://doi.org/10.1016/j.jnoncrysol.2018.04.013	journal	July 2018
Mixed Network Former Effect on Structure, Physical Properties, and Bioactivity of 45S5 Bioactive Glasses: An Integrated Experimental and Molecular Dynamics Simulation Study Lu, Xiaonan; Deng, Lu; Huntley, Caitlin The Journal of Physical Chemistry B, Vol. 122, Issue 9 https://doi.org/10.1021/acs.jpcb.7b12127	journal	February 2018
Compositional dependence of the electrical conductivity of vanadium phosphate glass Frazier, L. L.; France, P. W. Journal of Physics and Chemistry of Solids, Vol. 38, Issue 7 https://doi.org/10.1016/0022-3697(77)90075-0	journal	January 1977
The structure and properties of binary zinc phosphate glasses studied by molecular dynamics simulations Tischendorf, B. C.; Alam, T. M.; Cygan, R. T. Journal of Non-Crystalline Solids, Vol. 316, Issue 2-3 https://doi.org/10.1016/S0022-3093(02)01795-7	journal	February 2003
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
Coordination of zinc and copper in phosphate glasses by EXAFS Musinu, A.; Piccaluga, G.; Pinna, G. Journal of Non-Crystalline Solids, Vol. 136, Issue 3 https://doi.org/10.1016/0022-3093(91)90490-W	journal	December 1991
DC conductivity in single and mixed alkali vanadophosphate glasses Devidas, G. B.; Sankarappa, T.; Chougule, B. K. Journal of Non-Crystalline Solids, Vol. 353, Issue 4 https://doi.org/10.1016/j.jnoncrysol.2006.12.011	journal	March 2007
Prediction of high weight polymers glass transition temperature using RBF neural networks Afantitis, Antreas; Melagraki, Georgia; Makridima, Kalliopi Journal of Molecular Structure: THEOCHEM, Vol. 716, Issue 1-3 https://doi.org/10.1016/j.theochem.2004.11.021	journal	March 2005
An investigation of the local iron environment in iron phosphate glasses having different Fe(II) concentrations Karabulut, M.; Marasinghe, G. K.; Ray, C. S. Journal of Non-Crystalline Solids, Vol. 306, Issue 2 https://doi.org/10.1016/S0022-3093(02)01053-0	journal	August 2002
Nuclear Waste Vitrification in the United States: Recent Developments and Future Options: Nuclear Waste Vitrification in the United States. Vienna, John D. International Journal of Applied Glass Science, Vol. 1, Issue 3 https://doi.org/10.1111/j.2041-1294.2010.00023.x	journal	September 2010
Properties and structure of copper ultraphosphate glasses Metwalli, E.; Karabulut, M.; Sidebottom, D. L. Journal of Non-Crystalline Solids, Vol. 344, Issue 3 https://doi.org/10.1016/j.jnoncrysol.2004.07.058	journal	October 2004
Mixed conductivity of glasses in the P2O5-V2O5-Na2O system Ungureanu, M. C.; Lévy, M.; Souquet, J. L. Ionics, Vol. 4, Issue 3-4 https://doi.org/10.1007/BF02375946	journal	May 1998
Polaronic transport in vanadium phosphate glasses Roling, B.; Funke, K. Journal of Non-Crystalline Solids, Vol. 212, Issue 1 https://doi.org/10.1016/S0022-3093(96)00557-1	journal	May 1997
Structure of Cerium Phosphate Glasses: Molecular Dynamics Simulation: Structure of Cerium Phosphate Glasses Du, Jincheng; Kokou, Leopold; Rygel, Jennifer L. Journal of the American Ceramic Society, Vol. 94, Issue 8 https://doi.org/10.1111/j.1551-2916.2011.04514.x	journal	May 2011
Correlation and Prediction of the Refractive Indices of Polymers by QSPR Katritzky, Alan R.; Sild, Sulev; Karelson, Mati Journal of Chemical Information and Computer Sciences, Vol. 38, Issue 6 https://doi.org/10.1021/ci980087w	journal	November 1998
Ultraviolet optical absorptions of semiconducting copper phosphate glasses Bae, Byeong‐Soo; Weinberg, Michael C. Journal of Applied Physics, Vol. 73, Issue 11 https://doi.org/10.1063/1.353975	journal	June 1993
Insight into silicate-glass corrosion mechanisms Cailleteau, Céline; Angeli, Frédéric; Devreux, François Nature Materials, Vol. 7, Issue 12 https://doi.org/10.1038/nmat2301	journal	October 2008
Introductory talk; Conduction in non-crystalline materials Mott, N. F. Journal of Non-Crystalline Solids, Vol. 8-10 https://doi.org/10.1016/0022-3093(72)90112-3	journal	June 1972
Compositional Dependence of Absorption Spectra of Ti3+ in Silicate, Borate, and Phosphate Glasses Moringa, Kenji; Yoshida, Hideki; Takebe, Hiromichi Journal of the American Ceramic Society, Vol. 77, Issue 12 https://doi.org/10.1111/j.1151-2916.1994.tb04557.x	journal	December 1994
Ruthenium solubility and its impact on the crystallization behavior and electrical conductivity of MoO3-containing borosilicate-based model high-level nuclear waste glasses Kamat, Hrishikesh; Arias-Serrano, Blanca I.; Yaremchenko, Aleksey Journal of Non-Crystalline Solids, Vol. 549 https://doi.org/10.1016/j.jnoncrysol.2020.120356	journal	December 2020
Towards a quantitative rationalization of multicomponent glass properties by means of molecular dynamics simulations Malavasi, G.; Pedone, A.; Menziani, M. C. Molecular Simulation, Vol. 32, Issue 12-13 https://doi.org/10.1080/08927020600932793	journal	October 2006
ac conductivity studies in single and mixed alkali vanadophosphate glasses Sankarappa, T.; Devidas, G. B.; Prashant Kumar, M. Journal of Alloys and Compounds, Vol. 469, Issue 1-2 https://doi.org/10.1016/j.jallcom.2008.02.012	journal	February 2009
Modelling the structural evolution of ternary phosphate glasses from melts to solid amorphous materials Di Tommaso, Devis; Ainsworth, Richard I.; Tang, Emilia Journal of Materials Chemistry B, Vol. 1, Issue 38 https://doi.org/10.1039/c3tb20662a	journal	January 2013
Quantitative Structure−Property Relationship (QSPR) Correlation of Glass Transition Temperatures of High Molecular Weight Polymers Katritzky, Alan R.; Sild, Sulev; Lobanov, Victor Journal of Chemical Information and Computer Sciences, Vol. 38, Issue 2 https://doi.org/10.1021/ci9700687	journal	March 1998
Radiation tolerance of ceramics—insights from atomistic simulation of damage accumulation in pyrochlores Devanathan, Ram; Weber, William J.; Gale, Julian D. Energy & Environmental Science, Vol. 3, Issue 10 https://doi.org/10.1039/c0ee00066c	journal	January 2010
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
An enhanced resolution of the structural environment of zirconium in borosilicate glasses Jollivet, P.; Calas, G.; Galoisy, L. Journal of Non-Crystalline Solids, Vol. 381 https://doi.org/10.1016/j.jnoncrysol.2013.09.013	journal	December 2013
Structural evolution of glass surface during alteration: Application to nuclear waste glasses Pèlegrin, Emmanuèle; Calas, Georges; Ildefonse, Philippe Journal of Non-Crystalline Solids, Vol. 356, Issue 44-49 https://doi.org/10.1016/j.jnoncrysol.2010.02.022	journal	October 2010
V oxidation state and coordination number in silicate glasses by XAS Giuli, Gabriele; Paris, Eleonora; Mungall, Jim American Mineralogist, Vol. 89, Issue 11-12 https://doi.org/10.2138/am-2004-11-1208	journal	November 2004
QSPR analysis for intrinsic viscosity of polymer solutions by means of GA-MLR and RBFNN Gharagheizi, Farhad Computational Materials Science, Vol. 40, Issue 1 https://doi.org/10.1016/j.commatsci.2006.11.010	journal	July 2007
Quantitative Structure–Property Relationship Modeling of Diverse Materials Properties Le, Tu; Epa, V. Chandana; Burden, Frank R. Chemical Reviews, Vol. 112, Issue 5 https://doi.org/10.1021/cr200066h	journal	January 2012
The structure of erbium doped sodium silicate glasses Du, Jincheng; Cormack, A. N. Journal of Non-Crystalline Solids, Vol. 351, Issue 27-29 https://doi.org/10.1016/j.jnoncrysol.2005.05.018	journal	August 2005
Molecular Dynamics Investigation of Halide-Containing Phospho-Silicate Bioactive Glasses Pedone, Alfonso; Chen, Xiaojing; Hill, Robert G. The Journal of Physical Chemistry B, Vol. 122, Issue 11 https://doi.org/10.1021/acs.jpcb.8b00547	journal	March 2018
A reverse Monte Carlo study of the structure of vitreous V2O5 Hoppe, U.; Kranold, R. Solid State Communications, Vol. 109, Issue 10 https://doi.org/10.1016/S0038-1098(98)00630-9	journal	February 1999
Review of rare earth doped fibre lasers and amplifiers Urquhart, Paul IEE Proceedings J Optoelectronics, Vol. 135, Issue 6 https://doi.org/10.1049/ip-j.1988.0071	journal	January 1988
Three-body potential modeling of undoped and Er3+-doped lead silicate glass Peres, T.; Litton, D. A.; Capobianco, J. A. Journal of Non-Crystalline Solids, Vol. 221, Issue 1 https://doi.org/10.1016/S0022-3093(97)00312-8	journal	November 1997
Erbium-doped glasses for fiber amplifiers at 1500 nm Miniscalco, W. J. Journal of Lightwave Technology, Vol. 9, Issue 2 https://doi.org/10.1109/50.65882	journal	January 1991
Atomic environment of high-field strength Nd and Al cations as dopants and major components in silicate glasses: a Nd LIII-edge and Al K-edge X-ray absorption spectroscopic study Sen, S. Journal of Non-Crystalline Solids, Vol. 261, Issue 1-3 https://doi.org/10.1016/S0022-3093(99)00564-5	journal	January 2000
The medium range structure of sodium silicate glasses: a molecular dynamics simulation Du, J.; Cormack, A. N. Journal of Non-Crystalline Solids, Vol. 349 https://doi.org/10.1016/j.jnoncrysol.2004.08.264	journal	December 2004
In situ pair distribution function analysis of crystallizing Fe-silicate melts Nienhuis, Emily T.; Tuheen, Manzila; Du, Jincheng Journal of Materials Science, Vol. 56, Issue 9 https://doi.org/10.1007/s10853-020-05643-x	journal	January 2021
Local structure around Er in silica and sodium silicate glasses Marcus, Matthew A.; Polman, Albert Journal of Non-Crystalline Solids, Vol. 136, Issue 3 https://doi.org/10.1016/0022-3093(91)90497-T	journal	December 1991
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
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
The Structure of Bioactive Silicate Glasses: New Insight from Molecular Dynamics Simulations Tilocca, Antonio; Cormack, Alastair N.; de Leeuw, Nora H. Chemistry of Materials, Vol. 19, Issue 1 https://doi.org/10.1021/cm061631g	journal	January 2007
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
Correlation between the glass transition temperatures and multipole moments for polymers Yu, Xinliang; Yi, Bing; Wang, Xueye Chemical Physics, Vol. 332, Issue 1 https://doi.org/10.1016/j.chemphys.2006.11.029	journal	January 2007
Tetragonal site of transition metal ions doped sodium phosphate glasses Ravikumar, R. V. S. S. N.; Rajagopal Reddy, V.; Chandrasekhar, A. V. Journal of Alloys and Compounds, Vol. 337, Issue 1-2 https://doi.org/10.1016/S0925-8388(01)01963-6	journal	May 2002
The structural role of Zr within alkali borosilicate glasses for nuclear waste immobilisation Connelly, A. J.; Hyatt, N. C.; Travis, K. P. Journal of Non-Crystalline Solids, Vol. 357, Issue 7 https://doi.org/10.1016/j.jnoncrysol.2011.01.005	journal	April 2011
Linear and nonlinear QSPR models to predict refractive indices of polymers from cyclic dimer structures Xu, Jie; Liang, Hao; Chen, Biao Chemometrics and Intelligent Laboratory Systems, Vol. 92, Issue 2 https://doi.org/10.1016/j.chemolab.2008.02.006	journal	July 2008
Mixed electronic–ionic conductivity in the glasses of the LiO–VO–PO system Jozwiak, P.; Garbarczyk, J. Solid State Ionics, Vol. 176, Issue 25-28 https://doi.org/10.1016/j.ssi.2004.06.028	journal	August 2005
X-ray absorption studies of the local environment of Zr in high-zirconia borosilicate glasses McKeown, David A.; Muller, Isabelle S.; Buechele, Andrew C. Journal of Non-Crystalline Solids, Vol. 258, Issue 1-3 https://doi.org/10.1016/S0022-3093(99)00517-7	journal	November 1999
Formation region and characterization of superionic conducting glasses in the systems AgIAg2OMxOy Minami, Tsutomu; Imazawa, Kazuhiro; Tanaka, Masami Journal of Non-Crystalline Solids, Vol. 42, Issue 1-3 https://doi.org/10.1016/0022-3093(80)90045-9	journal	October 1980
Vanadate Glasses Denton, E. P.; Rawson, H.; Stanworth, J. E. Nature, Vol. 173, Issue 4413 https://doi.org/10.1038/1731030b0	journal	May 1954
Structural analysis of amorphous V ₂ O ₅ by large-angle X-ray scattering Mosset, Alain; Lecante, Pierre; Galy, Jean Philosophical Magazine B, Vol. 46, Issue 2 https://doi.org/10.1080/13642818208246430	journal	August 1982
Dismantling nuclear waste rich in P2O5, MoO3 and ZrO2: How do these oxides incorporate in aluminoborosilicate glasses? Achigar, Sophie; Caurant, Daniel; Régnier, Elise Journal of Nuclear Materials, Vol. 544 https://doi.org/10.1016/j.jnucmat.2020.152731	journal	February 2021
K -edge absorption spectra of selected vanadium compounds Wong, J.; Lytle, F. W.; Messmer, R. P. Physical Review B, Vol. 30, Issue 10 https://doi.org/10.1103/PhysRevB.30.5596	journal	November 1984
Structure of V2O5–P2O5 glasses by X-ray and neutron diffraction Hoppe, U.; Wyckoff, N. P.; Schmitt, M. L. Journal of Non-Crystalline Solids, Vol. 358, Issue 2 https://doi.org/10.1016/j.jnoncrysol.2011.09.038	journal	January 2012
Europium environment and clustering in europium doped silica and sodium silicate glasses Du, Jincheng; Kokou, Leopold Journal of Non-Crystalline Solids, Vol. 357, Issue 11-13 https://doi.org/10.1016/j.jnoncrysol.2010.11.088	journal	June 2011
ZrO 2 addition in soda-lime aluminoborosilicate glasses containing rare earths: Impact on rare earths environment and crystallization Quintas, Arnaud; Caurant, Daniel; Majérus, Odile Journal of Alloys and Compounds, Vol. 719 https://doi.org/10.1016/j.jallcom.2017.05.211	journal	September 2017
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
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
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
Redox reactions in condensed oxide systems II. Variation of the structure of vanadium phosphate glasses in dependence on the oxidation state of vanadium Feltz, A.; Unger, B. Journal of Non-Crystalline Solids, Vol. 72, Issue 2-3 https://doi.org/10.1016/0022-3093(85)90188-7	journal	July 1985
New Methodological Approach for the Vanadium K-Edge X-ray Absorption Near-Edge Structure Interpretation: Application to the Speciation of Vanadium in Oxide Phases from Steel Slag Chaurand, Perrine; Rose, Jérôme; Briois, Valérie The Journal of Physical Chemistry B, Vol. 111, Issue 19 https://doi.org/10.1021/jp063186i	journal	May 2007
Chemically durable iron phosphate glass wasteforms Day, D. E.; Wu, Z.; Ray, C. S. Journal of Non-Crystalline Solids, Vol. 241, Issue 1 https://doi.org/10.1016/S0022-3093(98)00759-5	journal	November 1998
Raman spectra of phosphate and silicate glasses doped with the cations Ti, Nb and Bi Farrow, L. A.; Vogel, E. M. Journal of Non-Crystalline Solids, Vol. 143 https://doi.org/10.1016/S0022-3093(05)80553-8	journal	January 1992
Calculation and simulation of spectroscopic properties for rare earth ions in chloro-fluorozirconate glasses Soga, Kohei; Inoue, Hiroyuki; Makishima, Akio Journal of Non-Crystalline Solids, Vol. 274, Issue 1-3 https://doi.org/10.1016/S0022-3093(00)00203-9	journal	September 2000
A New Self-Consistent Empirical Interatomic Potential Model for Oxides, Silicates, and Silica-Based Glasses Pedone, Alfonso; Malavasi, Gianluca; Menziani, M. Cristina The Journal of Physical Chemistry B, Vol. 110, Issue 24 https://doi.org/10.1021/jp0611018	journal	June 2006
Molecular dynamics simulations of Li transport between cathode crystals Garofalini, S. H. Journal of Power Sources, Vol. 110, Issue 2 https://doi.org/10.1016/S0378-7753(02)00205-7	journal	August 2002
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
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
Evidence for symmetric cationic sites in zirconium-bearing oxide glasses Ferlat, G.; Cormier, L.; Thibault, M. H. Physical Review B, Vol. 73, Issue 21 https://doi.org/10.1103/PhysRevB.73.214207	journal	June 2006
Rare-Earth-Doped Fiber Lasers and Amplifiers, Revised and Expanded Digonnet, Michel J. F. https://doi.org/10.1201/9780203904657	book	May 2001
Structure of iron phosphate glasses modified by alkali and alkaline earth additions: neutron and x-ray diffraction studies Bingham, P. A.; Barney, E. R. Journal of Physics: Condensed Matter, Vol. 24, Issue 17 https://doi.org/10.1088/0953-8984/24/17/175403	journal	April 2012
Structural role of Nd3+ and Al3+ cations in SiO2 glass: a 29Si MAS-NMR spin-lattice relaxation, 27Al NMR and EPR study Sen, S.; Stebbins, J. F. Journal of Non-Crystalline Solids, Vol. 188, Issue 1-2 https://doi.org/10.1016/0022-3093(95)00099-2	journal	July 1995
Soda lime zirconia silicate glasses as prospective hosts for zirconia-containing radioactive wastes Fisher, John G.; James, Peter F.; Parker, John M. Journal of Non-Crystalline Solids, Vol. 351, Issue 8-9 https://doi.org/10.1016/j.jnoncrysol.2005.01.064	journal	April 2005
Effect of Strontium Substitution on the Structure of 45S5 Bioglasses Xiang, Ye; Du, Jincheng Chemistry of Materials, Vol. 23, Issue 11 https://doi.org/10.1021/cm102889q	journal	June 2011
Development of effective empirical potentials for molecular dynamics simulations of the structures and properties of boroaluminosilicate glasses Deng, Lu; Du, Jincheng Journal of Non-Crystalline Solids, Vol. 453 https://doi.org/10.1016/j.jnoncrysol.2016.09.021	journal	December 2016
Why Do Certain Glasses with a High Dissolution Rate Undergo a Low Degree of Corrosion? Cailleteau, Céline; Devreux, François; Spalla, Olivier The Journal of Physical Chemistry C, Vol. 115, Issue 13 https://doi.org/10.1021/jp111458f	journal	March 2011
A molecular dynamics model of the atomic structure of dysprosium alumino-phosphate glass Martin, Richard A.; Mountjoy, Gavin; Newport, Robert J. Journal of Physics: Condensed Matter, Vol. 21, Issue 7 https://doi.org/10.1088/0953-8984/21/7/075102	journal	January 2009
Compositional dependence of the valency state of Cr ions in oxide glasses Murata, Takahiro; Torisaka, Masanori; Takebe, Hiromichi Journal of Non-Crystalline Solids, Vol. 220, Issue 2-3 https://doi.org/10.1016/S0022-3093(97)00264-0	journal	November 1997
Local Structure of Cerium in Aluminophosphate and Silicophosphate Glasses Rygel, Jennifer L.; Chen, Yongsheng; Pantano, Carlo G. Journal of the American Ceramic Society, Vol. 94, Issue 8 https://doi.org/10.1111/j.1551-2916.2011.04596.x	journal	May 2011
Rare earth ion clustering behavior in europium doped silicate glasses: Simulation size and glass structure effect Kokou, Leopold; Du, Jincheng Journal of Non-Crystalline Solids, Vol. 358, Issue 24 https://doi.org/10.1016/j.jnoncrysol.2012.01.068	journal	December 2012
Preparation and structural study of binary phosphate glasses with high calcium and/or magnesium content Karakassides, M. A.; Saranti, A.; Koutselas, I. Journal of Non-Crystalline Solids, Vol. 347, Issue 1-3 https://doi.org/10.1016/j.jnoncrysol.2004.08.111	journal	November 2004
QSPR studies on refractive indices of structurally heterogeneous polymers Duchowicz, Pablo R.; Fioressi, Silvina E.; Bacelo, Daniel E. Chemometrics and Intelligent Laboratory Systems, Vol. 140 https://doi.org/10.1016/j.chemolab.2014.11.008	journal	January 2015
Photoluminescence of Ti3+ in P2O5-Na2O-Al2O3 glass Bausa, L. E.; Jaque, F.; Garcia Sole, J. Journal of Materials Science, Vol. 23, Issue 6 https://doi.org/10.1007/BF01115751	journal	June 1988
Fundamental defect centers in glass: Electron spin resonance and optical absorption studies of irradiated phosphorus‐doped silica glass and optical fibers Griscom, D. L.; Friebele, E. J.; Long, K. J. Journal of Applied Physics, Vol. 54, Issue 7 https://doi.org/10.1063/1.332591	journal	July 1983
Medium-range order in phospho-silicate bioactive glasses: Insights from MAS-NMR spectra, chemical durability experiments and molecular dynamics simulations Linati, Laura; Lusvardi, Gigliola; Malavasi, Gianluca Journal of Non-Crystalline Solids, Vol. 354, Issue 2-9 https://doi.org/10.1016/j.jnoncrysol.2007.06.076	journal	January 2008
Ac and dc conductivities in V2O5–P2O5 glasses containing alkaline ions Barczyński, R. J.; Król, P.; Murawski, L. Journal of Non-Crystalline Solids, Vol. 356, Issue 37-40 https://doi.org/10.1016/j.jnoncrysol.2010.07.001	journal	August 2010
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
MAS-NMR and FTIR analyses on the structure of CuO-containing sodium poly- and meta-phosphate glasses Shih, P. Y.; Ding, J. Y.; Lee, S. Y. Materials Chemistry and Physics, Vol. 80, Issue 2 https://doi.org/10.1016/S0254-0584(03)00098-1	journal	May 2003
Computational Insight into the Effect of CaO/MgO Substitution on the Structural Properties of Phospho-Silicate Bioactive Glasses Pedone, Alfonso; Malavasi, Gianluca; Menziani, M. Cristina The Journal of Physical Chemistry C, Vol. 113, Issue 35 https://doi.org/10.1021/jp904131t	journal	August 2009
Zr environment and nucleation role in aluminosilicate glasses Cormier, Laurent; Dargaud, Olivier; Calas, Georges Materials Chemistry and Physics, Vol. 152 https://doi.org/10.1016/j.matchemphys.2014.12.008	journal	February 2015
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
The influence of V4+ ion concentration on the EPR spectra of vanadate glasses Gupta, Seema; Khanijo, Neena; Mansingh, Abhai Journal of Non-Crystalline Solids, Vol. 181, Issue 1-2 https://doi.org/10.1016/0022-3093(94)00485-4	journal	February 1995
Assessment of TD-DFT and LF-DFT for study of d − d transitions in first row transition metal hexaaqua complexes Vlahović, Filip; Perić, Marko; Gruden-Pavlović, Maja The Journal of Chemical Physics, Vol. 142, Issue 21 https://doi.org/10.1063/1.4922111	journal	June 2015
Structural chemistry of vanadium oxides with open frameworks Zavalij, Peter Y.; Whittingham, M. Stanley Acta Crystallographica Section B Structural Science, Vol. 55, Issue 5 https://doi.org/10.1107/S0108768199004000	journal	October 1999
Characterization studies of molybdophosphate glasses and a model of structural defects Selvaraj, U.; Rao, K. J. Journal of Non-Crystalline Solids, Vol. 72, Issue 2-3 https://doi.org/10.1016/0022-3093(85)90187-5	journal	July 1985
Structure of pyrophosphate 2ZnO·P2O5–2Na2O·P2O5 glasses according to molecular dynamics simulation Boiko, G. G.; Andreev, N. S.; Parkachev, A. V. Journal of Non-Crystalline Solids, Vol. 238, Issue 3 https://doi.org/10.1016/S0022-3093(98)00693-0	journal	September 1998
DC conductivity of silver vanadium tellurite glasses Moawad, Hassan M. M.; Jain, Himanshu; El-Mallawany, Raouf Journal of Physics and Chemistry of Solids, Vol. 70, Issue 1 https://doi.org/10.1016/j.jpcs.2008.10.009	journal	January 2009
Durability of GFRP bars: a critical review of the literature Nkurunziza, Gilbert; Debaiky, Ahmed; Cousin, Patrice Progress in Structural Engineering and Materials, Vol. 7, Issue 4 https://doi.org/10.1002/pse.205	journal	January 2005
Oxidation-Reduction Equilibrium in Copper Phosphate Glass Melted in Air Bae, Byeong-Soo; Weinberg, Michael C. Journal of the American Ceramic Society, Vol. 74, Issue 12 https://doi.org/10.1111/j.1151-2916.1991.tb04299.x	journal	December 1991
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
A Computational Tool for the Prediction of Crystalline Phases Obtained from Controlled Crystallization of Glasses Lusvardi, Gigliola; Malavasi, Gianluca; Menabue, Ledi The Journal of Physical Chemistry B, Vol. 109, Issue 46 https://doi.org/10.1021/jp0546857	journal	October 2005
Electrical conductivity of copper lithium phosphate glasses Mugoni, Consuelo; Montorsi, Monia; Siligardi, Cristina Journal of Non-Crystalline Solids, Vol. 383 https://doi.org/10.1016/j.jnoncrysol.2013.04.048	journal	January 2014
Structural Effects of Phosphorus Inclusion in Bioactive Silicate Glasses Tilocca, Antonio; Cormack, Alastair N. The Journal of Physical Chemistry B, Vol. 111, Issue 51 https://doi.org/10.1021/jp075677o	journal	November 2007
Short- and medium-range structures of cerium aluminophosphate glasses: A molecular dynamics study Kokou, Leopold; Du, Jincheng Journal of Non-Crystalline Solids, Vol. 403 https://doi.org/10.1016/j.jnoncrysol.2014.07.014	journal	November 2014
Crystal Chemical Aspects of Vanadium: Polyhedral Geometries, Characteristic Bond Valences, and Polymerization of (VO _n ) Polyhedra Schindler, M.; Hawthorne, F. C.; Baur, W. H. Chemistry of Materials, Vol. 12, Issue 5 https://doi.org/10.1021/cm990490y	journal	May 2000
The Molecular Dynamics Study of Lithium Ion Conduction in Phosphate Glasses and the Role of Non-Bridging Oxygen Karthikeyan, A.; Vinatier, P.; Levasseur, A. The Journal of Physical Chemistry B, Vol. 103, Issue 30 https://doi.org/10.1021/jp990228c	journal	July 1999
Prediction of intrinsic viscosity in polymer–solvent combinations using a QSPR model Afantitis, Antreas; Melagraki, Georgia; Sarimveis, Haralambos Polymer, Vol. 47, Issue 9 https://doi.org/10.1016/j.polymer.2006.02.060	journal	April 2006
Differential anomalous wide-angle X-ray scattering and X-ray absorption experiments to investigate the formation of glass ceramics in the CaO–SiO ₂ –ZrO ₂ system Meneghini, Carlo; Gualtieri, Alessandro F.; Siligardi, Cristina Journal of Applied Crystallography, Vol. 32, Issue 6 https://doi.org/10.1107/S0021889899010675	journal	December 1999

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