Structure of cerium phosphate glasses: Molecular dynamics simulation

Journal of the American Ceramic Society

Volumn 94, Issue 8, 2011, Pages 2393-2401

  Du, Jincheng ^a,d   Kokou, Leopold ^a,d   Rygel, Jennifer L ^b,d   Chen, Yongsheng ^b   Pantano, Carlo G ^b,d   Woodman, Robert ^c,d   Belcher, James ^c  

^a UNIVERSITY OF NORTH TEXAS   (United States)

^b PENNSYLVANIA STATE UNIVERSITY   (United States)

^c InfoSciTex Inc   (United States)

^d AMERICAN CERAMIC SOCIETY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALUMINOPHOSPHATES; ALUMINUM IONS; AVERAGE COORDINATION NUMBER; CERIUM IONS; CERIUM PHOSPHATE; COORDINATION NUMBER; COORDINATION SHELLS; GLASS FORMER; GLASS-FORMING; LOCAL ENVIRONMENTS; MD SIMULATION; MEDIUM-RANGE STRUCTURE; MOLECULAR DYNAMICS SIMULATIONS; OXIDATION STATE; OXYGEN IONS; PHOSPHORUS OXIDE; PHOSPHOSILICATE GLASS; PHOSPHOSILICATES; SILICATE GLASS; SOLVATION SHELL; SPECTROSCOPIC DATA; STRUCTURE AND PROPERTIES;

ALUMINUM; BOND LENGTH; GEOMETRY; GLASS; MOLECULAR DYNAMICS; OXYGEN; PHOSPHORUS; POSITIVE IONS; SILICATES;

CERIUM;

EID: 80051544247     PISSN: 00027820     EISSN: 15512916     Source Type: Journal    
DOI: 10.1111/j.1551-2916.2011.04514.x     Document Type: Article

References (48)

1. 3+ Ion in Gamma-Irradiated Binary Barium-Borate Glasses," Phys. B, 403, 3307-15 (2008).
2. A. Gusarova, S. Huysmansa, F. Berghmansa, L. Glebovac, L. Glebovc, and, E. R. Hodgsond, " Induced Optical Absorption of Silicate Glasses Due to Gamma Irradiation at High Temperatures," Fusion Eng. Des., 85, 1-6 (2010).
3. 3+ Doped Phosphate and Silicate Scintillating Glasses," Nucl. Instrum. Methods Phys. Res. A, 476, 785-9 (2002). (Pubitemid 34040473)
4. S. X. Lian, " On the Afterglow of the Cerium Doped Silicate Glasses," J. Mater. Sci. Lett., 19, 1603-5 (2000).
5. A. K. Sandhu, S. Singh, and, O. P. Pandey, " Neutron Irradiation Effects on Optical and Structural Properties of Silicate Glasses," Mater. Chem.Phys., 115, 783-8 (2009).
6. J. Sheng, X. Yang, W. Dong, and, J. Zhang, " X-Ray Induced Nonbridging Oxygen Hole Center in Soda-Lime Silicate Glass," Int. J. hydrogen energy, 34, 3988-91 (2009).
7. 5 Glass," J. Non-Cryst. Solids, 354, 5453-8 (2008).
8. J. S. Stroud, " Color Centers in a Cerium-Containing Silicate Glass," J. Chem. Phys., 37, 836-4 (1962).
9. J. S. Stroud, " Color Center Kinetic in a Cerium-Containing Silicate Glass," J. Chem. Phys., 43, 2442-50 (1965).
10. H. Ebendorff-Heidepriem, and, D. Ehrt, " Formation and UV Absorption of Cerium, Europium and Terbium Ions in Different Valencies in Glasses," Opt. Mater., 15, 7-25 (2000).
11. W. Cai, Y. Zhang, and, L. Zhang, " Luminescence and Variation of Valent State for Cerium Within Pores of Mesoporous Silica," J. Phys.: Condens. Matter, 10, L473-7 (1998). (Pubitemid 128624764)
12. S. Laeticia, " Nouveaux Oxides et Oxyfluoruresdivises a Base de Cerium a Proprieties Anti-UV," These Doctorat: Physico-Chimie de la matiereCondensee: Bordeaux, 1, 7-16 (2007).
13. W. J. Miniscalco, " Erbium-Doped Glasses for Fiber Amplifiers at 1500 nm," J. Lightwave Technol., 9 [2] 234-50 (1991).
14. +3 Ions in Sodium Silicate Glasses," pp. 353-60 in Solid State Optical Materials, Edited by, A. J. Bruce, and, B. V. Hiremath,. American Ceramic Society, Westerville, OH, 1992.
15. I. Hiroki, " Emission Properties, Solubility, Thermodynamic Analysis and NMR Studies of Rare-Earth Complexes with Two Different Phosphine Oxides," Materials, 3, 4080-108 (2010).
16. T. Dah.-Shyang, " Ion Clustering and Crystallization of Sol-Gel-Derived Erbium Silicate Glass," J. Mater. Sci. Lett., 13, 615-7 (1994).
17. R. A. Martin, G. Mountjoy, and, R.J Newport, " A Molecular Dynamics Model of the Atomicstructure of Dysprosiumalumino-Phosphate Glass," J.Phys.: Condens., 21, 075102, 7pp (2009).
18. T. Nguyen, and, T. Nguyen., " Thesis: The Role of Aluminum in Rare Earth-Doped Sol-Gel Silicate Glasses "; Hamilton College, Clinton, NY, December 2007.
19. W. Sebastian, L.van Wüllen, and, G. Tricot, " The Structure of Aluminophosphate Glasses Revisited: Application of Modern Solid State NMR Strategies to Determine Structural Motifs on Intermediate Length Scales," J. Non-Cryst. Solids, 354, 1703-14 (2008).
20. S. Prabakar, K. J. Rao, and, C. N. R. Rao, " A MAS NMR Investigation of Aluminosilicate, Silicophosphate, and Aluminosilicophosphate Gels and the Evolution of Crystalline Structures on Heating the Gels," J. Mater. Res., 6, 592-601 (1991).
21. B. C. Tischendorf, T. M. Alam, R. T. Cygan, and, J. U. Otaigbe, " The Structure and Properties of Binary Zinc Phosphate Glasses Studied by Molecular Dynamics Simulations," J. Non-Cryst. Solids, 316, 261-72 (2003).
22. 5 Glasses According to Molecular Dynamics Simulation," J. Non-Cryst. Solids, 238, 175-85 (1998). (Pubitemid 128415965)
23. G. Mountjoy, " Molecular Dynamics, Diffraction and EXAFS of Rare Earth Phosphate Glasses Compared with Predictions Based on Bond Valence," J. Non-Cryst. Solids, 353, 2029-34 (2007). (Pubitemid 46693883)
24. J.-J. Liang, R. T. Cygan, and, T. M. Alam, " Molecular Dynamics Simulation of the Structure and Properties of Lithium Phosphate Glasses," J. Non-Cryst. Solids, 263 & 264, 167-79 (2000). (Pubitemid 30573609)
25. 5 Glasses," Phys. Chem. Glasses, 36, 37-43 (1995).
26. A. N. Tiloccaand, and, A. Cormack, " Structural Effects of Phosphorus Inclusion in Bioactive Silicate Glasses," J. Phys. Chem. B, 111, 14256-64 (2007).
27. R. A. Martin, P. S. Salmon, H. E. Fischer, and, G. J. Cuello, " Structure of Rare-Earth Phosphate Glasses by Neutron Diffraction," J. Non-Cryst. Solids, 345 & 346, 208-12 (2004).
28. I. Pozdnyakova, N. Sadiki, L. Hennet, V. Cristiglio, A. Bytchkov, G. J. Cuello, J. P. Coutures, and, D. L. Price, " Structures of Lanthanum and Yttrium Aluminosilicate Glasses Determined by X-Ray and Neutron Diffraction," J. Non-Cryst. Solids, 354, 2038-44 (2008).
29. E. Metwalli, and, R. K. Brow, " Modifier Effects on the Properties and Structures of Aluminophosphate Glasses," J. Non-Cryst. Solids, 289, 113-22 (2001). (Pubitemid 32761605)
30. R. Dupree, D. Holland, and, M. G. Mortuza, " Six-Coordinated Silicon in Glasses," Nature, 328, 416-7 (1987).
31. C. Nelson, and, D. R. Tallant, " Raman Studies of Sodiumsilicate Glasses with Low Phosphate Contents," Phys. Chem. Glasses, 25, 31-8 (1984). (Pubitemid 14592012)
32. 5 in the Structure of Alkali Disilicate Glasses," Phys. Chem. Glasses, 29, 18-21 (1988). (Pubitemid 18589563)
33. A. N. Cormack, J. Du, and, T. R. Zeitler, " Sodium Ion Migration Mechanisms in Silicate Glasses Probed by Molecular Dynamics Simulations," J. Non-Cryst. Solids, 323, 147-54 (2003).
34. A. N. Cormack, J. Du, and, Z. R. Todd, " Alkali Ion Migration Mechanisms in Silicate Glasses Probed by Molecular Dynamics Simulations," Phys. Chem. Chem. Phys., 4, 3193-7 (2002).
35. J. D. Gale, and, A. L. Rohl, " The General Utility Lattice Program," Mol. Simul., 29, 291-341 (2003).
36. J. Du, and, L. R. Corrales, " Compositional Dependence of the First Sharp Diffraction Peaks of Alkali Silicate Glasses," J. Non-Cryst. Solids, 352, 3255-69 (2006). (Pubitemid 44177750)
37. W. Smith, and, T. Forester, " DL-POLY-2.0: A General-Purpose Parallel Molecular Dynamics Simulation Package," J. Mol. Graphics, 14, 136-41 (1996).
38. C. R. Catlow, and, W. C. Mackrodt, (ed), Computer Simulation of Solids. Springer, Berlin, 1982.
39. 7]," Acta Crystallogr., E 61, i76-8 (2005). (Pubitemid 40658469)
40. W. G. Wyckoff, Crystal Structure, 2nd edition, Interscience Publishers, New York, 1963, 239.
41. 3," J. Inorg. Nucl. Chem., 1, 49-59 (1955).
42. 14: A New Type of Ultraphosphate," J. Solid State Chem., 52, 61-5 (1984).
43. J. L. Rygel, Y. Chen, C. G. Pantano, J. Du, L. Kokou, R. Woodman, and, J. Belcher, " Local Structure of Cerium in Aluminophosphate and Silicophosphate Glasses: Part I Analysis by EXAFS, XANES and XPS," J. Am. Ceram. Soc. (in press).
44. A. C. Wright, A. G. Clare, B. Bachra, R. N. Sinclair, A. C. Hannon, and, B. Vessal, " Neutron Diffraction Studies of Silicate Glasses," Trans. Am. Crystallogr. Assoc., 27, 239-54 (1991).
45. 27Al NMR Study of the Structure of Lanthanum- and Yttrium-Based Aluminosilicate Glasses and Melts," J. Phys. Chem. B, 111, 9747-57 (2007). (Pubitemid 47387855)
46. 5," Eur. J. Solid State Inorg. Chem., 28, 221-32 (1991).
47. 5 Glasses: A XANES Study," Non-Cryst. Solids, 188, 181-9 (1995).
48. K. Arai, H. Namikawa, K. Kumata, and, T. Honda, " Aluminum or Phosphorus Co-Doping Effects on the Fluorescence and Structral Properties of Neodymium-Doped Silica Glass," J. Appl. Phys., 59, 3430-6 (1985).