Sodium migration pathways in multicomponent silicate glasses: Car-Parrinello molecular dynamics simulations

Journal of Chemical Physics

Volumn 133, Issue 1, 2010, Pages

  Tilocca, Antonio ^a  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ALKALI-SILICATE GLASS; ALKALINE EARTH SILICATES; BIOMEDICAL APPLICATIONS; CAR-PARRINELLO MOLECULAR DYNAMICS; CAR-PARRINELLO MOLECULAR DYNAMICS SIMULATIONS; COMMON FEATURES; COMPLEX MECHANISMS; COORDINATION SHELLS; ENERGETIC COSTS; GLASS SURFACES; ION MIGRATION; MIGRATION PATHWAY; MIGRATION PROCESS; MULTICOMPONENTS; OXYGEN ATOM; RIGID NETWORKS; SILICA GLASS; SILICATE GLASS; SILICATE NETWORK; SITE SELECTIVITY; SPACE AND TIME;

CALCIUM; COORDINATION REACTIONS; COST REDUCTION; DYNAMICS; FUSED SILICA; MOLECULAR DYNAMICS; OXIDES; OXYGEN; POSITIVE IONS; SILICA; SILICATES;

GLASS;

EID: 77954586664     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3456712     Document Type: Article

References (53)

1. B. Vessal, G. N. Greaves, P. T. Marten, A. V. Chadwick, R. Mole, and S. Houde-Walter, Nature (London) NATUAS 0028-0836 356, 504 (1992). 10.1038/356504a0
2. G. N. Greaves and K. L. Ngai, Phys. Rev. B PRBMDO 0163-1829 52, 6358 (1995). 10.1103/PhysRevB.52.6358
3. W. Smith, T. R. Forester, G. N. Greaves, S. Hayter, and M. J. Gillan, J. Mater. Chem. JMACEP 0959-9428 7, 331 (1997). 10.1039/a606185k
4. B. Park and A. N. Cormack, J. Non-Cryst. Solids JNCSBJ 0022-3093 255, 112 (1999). 10.1016/S0022-3093(99)00430-5 (Pubitemid 30511202)
5. J. Swenson, A. Matic, C. Karlsson, L. Börjesson, C. Meneghini, and W. S. Howells, Phys. Rev. B PRBMDO 0163-1829 63, 132202 (2001). 10.1103/PhysRevB.63.132202
6. H. Lammert and A. Heuer, Phys. Rev. B PRBMDO 0163-1829 72, 214202 (2005). 10.1103/PhysRevB.72.214202 (Pubitemid 43029327)
7. L. L. Hench, Science SCIEAS 0036-8075 226, 630 (1984). 10.1126/science.6093253
8. L. L. Hench, J. Am. Ceram. Soc. JACTAW 0002-7820 81, 1705 (1998).
9. A. Tilocca, Proc. R. Soc. A PRLAAZ 0950-1207 465, 1003 (2009). 10.1098/rspa.2008.0462
10. A. Tilocca, A. N. Cormack, and N. H. de Leeuw, Chem. Mater. CMATEX 0897-4756 19, 95 (2007). 10.1021/cm061631g (Pubitemid 46144473)
11. A. Tilocca, A. N. Cormack, and N. H. de Leeuw, Faraday Discuss. FDISE6 0301-7249 136, 45 (2007). 10.1039/b617540f
12. A. Tilocca and A. N. Cormack, J. Phys. Chem. C JPCCCK 1932-7447 112, 11936 (2008). 10.1021/jp803541j
13. A. Tilocca and A. N. Cormack, ACS Appl. Mater. Interfaces 1, 1324 (2009). 10.1021/am900198t
14. P. Jund, W. Kob, and R. Jullien, Phys. Rev. B PRBMDO 0163-1829 64, 134303 (2001). 10.1103/PhysRevB.64.134303
15. A. N. Cormack, J. Du, and T. R. Zeitler, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 4, 3193 (2002). 10.1039/b201721k
16. H. Lammert, M. Kunow, and A. Heuer, Phys. Rev. Lett. PRLTAO 0031-9007 90, 215901 (2003). 10.1103/PhysRevLett.90.215901
17. W. Smith, G. N. Greaves, and M. J. Gillan, J. Chem. Phys. JCPSA6 0021-9606 103, 3091 (1995). 10.1063/1.470498
18. J. Horbach, W. Kob, and K. Binder, Chem. Geol. CHGEAD 0009-2541 174, 87 (2001). 10.1016/S0009-2541(00)00309-0 (Pubitemid 32258726)
19. G. N. Greaves, J. Non-Cryst. Solids JNCSBJ 0022-3093 71, 203 (1985). 10.1016/0022-3093(85)90289-3
20. A. Bunde, M. D. Ingram, and P. Maas, J. Non-Cryst. Solids JNCSBJ 0022-3093 172-174, 1222 (1994). 10.1016/0022-3093(94)90647-5
21. A. Pedone, G. Malabasi, M. C. Menziani, U. Segre, and A. N. Cormack, J. Phys. Chem. C JPCCCK 1932-7447 112, 11034 (2008). 10.1021/jp8016776
22. B. Roling and M. D. Ingram, Solid State Ionics SSIOD3 0167-2738 105, 47 (1998). 10.1016/S0167-2738(97)00448-7
23. F. Natrup, H. Bracht, C. Martiny, S. Murugavel, and B. Roling, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 4, 3225 (2002). 10.1039/b111166n
24. F. Natrup, H. Bracht, S. Murugavel, and B. Roling, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 7, 2279 (2005). 10.1039/b502501j (Pubitemid 40864583)
25. A. Tilocca and A. N. Cormack, J. Phys. Chem. B JPCBFK 1089-5647 111, 14256 (2007). 10.1021/jp075677o
26. R. Car and M. Parrinello, Phys. Rev. Lett. PRLTAO 0031-9007 55, 2471 (1985). 10.1103/PhysRevLett.55.2471
27. L. L. Hench and J. M. Polak, Science SCIEAS 0036-8075 295, 1014 (2002). 10.1126/science.1067404
28. C. Huang and A. N. Cormack, J. Chem. Phys. JCPSA6 0021-9606 95, 3634 (1991). 10.1063/1.460814
29. G. Linati, G. Lusvardi, G. Malavasi, L. Menabue, M. C. Menziani, P. Mustarelli, and U. Segre, J. Phys. Chem. B JPCBFK 1089-5647 109, 4989 (2005). 10.1021/jp046631n (Pubitemid 40414761)
30. A. Tilocca, N. H. de Leeuw, and A. N. Cormack, Phys. Rev. B PRBMDO 0163-1829 73, 104209 (2006). 10.1103/PhysRevB.73.104209 (Pubitemid 43494330)
31. R. N. Mead and G. Mountjoy, J. Phys. Chem. B JPCBFK 1089-5647 110, 14273 (2006). 10.1021/jp0628939 (Pubitemid 44192296)
32. V. FitzGerald, D. M. Pickup, D. Greenspan, G. Sarkar, J. J. Fitzgerald, K. M. Wetherall, R. M. Moss, J. R. Jones, and R. J. Newport, Adv. Funct. Mater. AFMDC6 1616-301X 17, 3746 (2007). 10.1002/adfm.200700433
33. A. Tilocca, J. Chem. Phys. JCPSA6 0021-9606 129, 084504 (2008). 10.1063/1.2972146
34. A. Tilocca and N. De Leeuw, J. Phys. Chem. B JPCBFK 1089-5647 110, 25810 (2006). 10.1021/jp065146k (Pubitemid 46133294)
35. A. Tilocca, Phys. Rev. B PRBMDO 0163-1829 76, 224202 (2007). 10.1103/PhysRevB.76.224202
36. See http://www.quantum-espresso.org for details about the Quantum-Espresso code.
37. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
38. D. Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 41, 7892 (1990). 10.1103/PhysRevB.41.7892
39. A. Tilocca and N. De Leeuw, J. Mater. Chem. JMACEP 0959-9428 16, 1950 (2006). 10.1039/b517362k (Pubitemid 43780561)
40. L. L. Hench and O. H. Andersson, An Introduction to Bioceramics (World Scientific, Singapore, 1993).
41. A. Heuer, M. Kunow, M. Vogel, and R. D. Banhatti, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 4, 3185 (2002). 10.1039/b201121b
42. J. Habasaki and K. L. Ngai, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 9, 4673 (2007). 10.1039/b704014h
43. A. N. Cormack and J. Du, J. Non-Cryst. Solids JNCSBJ 0022-3093 293-295, 283 (2001). 10.1016/S0022-3093(01)00831-6 (Pubitemid 32997860)
44. P. Demontis, G. B. Suffritti, and A. Tilocca, J. Chem. Phys. JCPSA6 0021-9606 105, 5586 (1996). 10.1063/1.472398
45. A. Heuer, M. Kunow, M. Vogel, and R. D. Banhatti, Phys. Rev. B PRBMDO 0163-1829 66, 224201 (2002). 10.1103/PhysRevB.66.224201
46. J. Habasaki and Y. Hiwatari, Phys. Rev. E PLEEE8 1063-651X 65, 021604 (2002). 10.1103/PhysRevE.65.021604 (Pubitemid 40629656)
47. J. P. Hansen and I. R. McDonald, Theory of Simple Liquids (Academic Press, London, 1986).
48. A. N. Cormack, J. Du, and T. R. Zeitler, J. Non-Cryst. Solids JNCSBJ 0022-3093 323, 147 (2003). 10.1016/S0022-3093(03)00280-1
49. J. L. Souquet, M. Duclot, and M. Levy, Solid State Ionics SSIOD3 0167-2738 105, 237 (1998). 10.1016/S0167-2738(97)00470-0
50. A. Grandjean, M. Malki, and C. Simonnet, J. Non-Cryst. Solids JNCSBJ 0022-3093 352, 2731 (2006). 10.1016/j.jnoncrysol.2006.03.058 (Pubitemid 43993938)
51. P. Demontis, G. B. Suffritti, and A. Tilocca, J. Chem. Phys. JCPSA6 0021-9606 111, 5529 (1999). 10.1063/1.479812 (Pubitemid 129304626)
52. In the present algorithm, when an ion returns to its original site after visiting a neighbor one, the residence in the original site is restarted from zero, and we do not allow the possibility that an ion leaves a site without visiting another one, which would require the residence in the original site not being interrupted (Ref.).
53. A. Tilocca and A. N. Cormack, Langmuir LANGD5 0743-7463 26, 545 (2010). 10.1021/la902548f