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Volumn 73, Issue 10, 2006, Pages

Shell-model molecular dynamics calculations of modified silicate glasses

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EID: 33645462784     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.73.104209     Document Type: Article
Times cited : (161)

References (91)
  • 1
    • 0004278908 scopus 로고
    • edited by L. L. Hench and J. Wilson (World Scientific, Singapore
    • L. L. Hench and O. Andersson, in An Introduction to Bioceramics, edited by, L. L. Hench, and, J. Wilson, (World Scientific, Singapore, 1993).
    • (1993) An Introduction to Bioceramics
    • Hench, L.L.1    Andersson, O.2
  • 2
    • 0001697621 scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.54.441
    • J. M. Carpenter and D. L. Price, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.54.441 54, 441 (1985).
    • (1985) Phys. Rev. Lett. , vol.54 , pp. 441
    • Carpenter, J.M.1    Price, D.L.2
  • 6
    • 0031852448 scopus 로고    scopus 로고
    • PCMIDU 0342-1791 10.1007/s002690050112
    • N. Zotov and H. Keppler, Phys. Chem. Miner. PCMIDU 0342-1791 10.1007/s002690050112 25, 259 (1998).
    • (1998) Phys. Chem. Miner. , vol.25 , pp. 259
    • Zotov, N.1    Keppler, H.2
  • 8
    • 0001497255 scopus 로고    scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.54.15808
    • K. Vollmayr, W. Kob, and K. Binder, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.54.15808 54, 15808 (1996).
    • (1996) Phys. Rev. B , vol.54 , pp. 15808
    • Vollmayr, K.1    Kob, W.2    Binder, K.3
  • 9
    • 36549093698 scopus 로고
    • JCPSA6 0021-9606 10.1063/1.459296
    • C. Huang and A. N. Cormack, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.459296 93, 8180 (1990).
    • (1990) J. Chem. Phys. , vol.93 , pp. 8180
    • Huang, C.1    Cormack, A.N.2
  • 12
    • 0035494338 scopus 로고    scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.64.134303
    • P. Jund, W. Kob, and R. Jullien, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.64.134303 64, 134303 (2001).
    • (2001) Phys. Rev. B , vol.64 , pp. 134303
    • Jund, P.1    Kob, W.2    Jullien, R.3
  • 15
    • 0030371152 scopus 로고    scopus 로고
    • CSRVBR 0306-0012 10.1039/cs9962500339
    • P. A. Madden and M. Wilson, Chem. Soc. Rev. CSRVBR 0306-0012 10.1039/cs9962500339 25, 339 (1996).
    • (1996) Chem. Soc. Rev. , vol.25 , pp. 339
    • Madden, P.A.1    Wilson, M.2
  • 18
    • 0034245202 scopus 로고    scopus 로고
    • SUSCAS 0039-6028 10.1016/S0039-6028(00)00603-8
    • E. Heifets, E. A. Kotomin, and J. Maier, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(00)00603-8 462, 19 (2000).
    • (2000) Surf. Sci. , vol.462 , pp. 19
    • Heifets, E.1    Kotomin, E.A.2    Maier, J.3
  • 20
    • 4243606192 scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.55.2471
    • R. Car and M. Parrinello, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.55.2471 55, 2471 (1985).
    • (1985) Phys. Rev. Lett. , vol.55 , pp. 2471
    • Car, R.1    Parrinello, M.2
  • 21
    • 0030936322 scopus 로고    scopus 로고
    • SCIEAS 0036-8075 10.1126/science.275.5308.1925
    • J. Sarnthein, A. Pasquarello, and R. Car, Science SCIEAS 0036-8075 10.1126/science.275.5308.1925 275, 1925 (1997).
    • (1997) Science , vol.275 , pp. 1925
    • Sarnthein, J.1    Pasquarello, A.2    Car, R.3
  • 24
    • 0035577853 scopus 로고    scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.64.214206
    • S. Ispas, M. Benoit, P. Jund, and R. Jullien, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.64.214206 64, 214206 (2001);
    • (2001) Phys. Rev. B , vol.64 , pp. 214206
    • Ispas, S.1    Benoit, M.2    Jund, P.3    Jullien, R.4
  • 26
    • 13744256940 scopus 로고    scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.70.214205
    • D. Donadio, M. Bernasconi, and F. Tassone, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70.214205 70, 214205 (2004).
    • (2004) Phys. Rev. B , vol.70 , pp. 214205
    • Donadio, D.1    Bernasconi, M.2    Tassone, F.3
  • 27
    • 36149034684 scopus 로고
    • JCOMEL 0953-8984 10.1088/0953-8984/5/17/004
    • M. Wilson and P. A. Madden, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/5/17/004 5, 2687 (1993).
    • (1993) J. Phys.: Condens. Matter , vol.5 , pp. 2687
    • Wilson, M.1    Madden, P.A.2
  • 29
    • 0034317111 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.1320056
    • M. Wilson and T. R. Walsh, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1320056 113, 9180 (2000).
    • (2000) J. Chem. Phys. , vol.113 , pp. 9180
    • Wilson, M.1    Walsh, T.R.2
  • 30
    • 34548433670 scopus 로고
    • PHRVAO 0031-899X 10.1103/PhysRev.112.90
    • B. G. Dick and A. W. Overhauser, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.112.90 112, 90 (1958).
    • (1958) Phys. Rev. , vol.112 , pp. 90
    • Dick, B.G.1    Overhauser, A.W.2
  • 34
    • 0000749316 scopus 로고    scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.58.13901
    • N. H. de Leeuw and S. C. Parker, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.58.13901 58, 13901 (1998).
    • (1998) Phys. Rev. B , vol.58 , pp. 13901
    • De Leeuw, N.H.1    Parker, S.C.2
  • 36
    • 84856123537 scopus 로고    scopus 로고
    • W. Smith, M. Leslie, and T. R. Forester, Daresbury Laboratory, UK, http://www.cse.clrc.ac.uk/msi/software/DL_POLY v. 2.15.
    • Smith, W.1    Leslie, M.2    Forester, T.R.3
  • 37
    • 0000009663 scopus 로고
    • ANPYA2 0003-3804
    • P. P. Ewald, Ann. Phys. ANPYA2 0003-3804 64, 253 (1921).
    • (1921) Ann. Phys. , vol.64 , pp. 253
    • Ewald, P.P.1
  • 47
  • 48
    • 33645468679 scopus 로고
    • J. D. Gale, General Utility Lattice Program (GULP), The Royal Institution of Great Britain/Imperial College, 1992-4.
    • (1992)
    • Gale, J.D.1
  • 50
    • 0043172283 scopus 로고    scopus 로고
    • JNCSBJ 0022-3093 10.1016/S0022-3093(03)00280-1
    • A. N. Cormack, J. Du, and T. R. Zeitler, J. Non-Cryst. Solids JNCSBJ 0022-3093 10.1016/S0022-3093(03)00280-1 323, 147 (2003);
    • (2003) J. Non-Cryst. Solids , vol.323 , pp. 147
    • Cormack, A.N.1    Du, J.2    Zeitler, T.R.3
  • 52
    • 9744255488 scopus 로고    scopus 로고
    • JNCSBJ 0022-3093 10.1016/j.jnoncrysol.2004.08.264
    • J. Du and A. N. Cormack, J. Non-Cryst. Solids JNCSBJ 0022-3093 10.1016/j.jnoncrysol.2004.08.264 349, 66 (2004).
    • (2004) J. Non-Cryst. Solids , vol.349 , pp. 66
    • Du, J.1    Cormack, A.N.2
  • 53
    • 27644480274 scopus 로고    scopus 로고
    • JACTAW 0002-7820 10.1111/j.1551-2916.2005.00352.x
    • J. Du and A. N. Cormack, J. Am. Ceram. Soc. JACTAW 0002-7820 10.1111/j.1551-2916.2005.00352.x 88, 2532 (2005).
    • (2005) J. Am. Ceram. Soc. , vol.88 , pp. 2532
    • Du, J.1    Cormack, A.N.2
  • 55
    • 0042323608 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.480317
    • V. A. Bakaev and W. A. Steele, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.480317 111, 9803 (1999).
    • (1999) J. Chem. Phys. , vol.111 , pp. 9803
    • Bakaev, V.A.1    Steele, W.A.2
  • 57
    • 4243943295 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
    • J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 58
    • 20544463457 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.41.7892
    • D. Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.41.7892 41, R7892 (1990).
    • (1990) Phys. Rev. B , vol.41 , pp. 7892
    • Vanderbilt, D.1
  • 59
    • 0035339964 scopus 로고    scopus 로고
    • JNCSBJ 0022-3093 10.1016/S0022-3093(01)00363-5
    • X. Yuan and A. N. Cormack, J. Non-Cryst. Solids JNCSBJ 0022-3093 10.1016/S0022-3093(01)00363-5 283, 69 (2001).
    • (2001) J. Non-Cryst. Solids , vol.283 , pp. 69
    • Yuan, X.1    Cormack, A.N.2
  • 60
    • 0027906050 scopus 로고
    • JNCSBJ 0022-3093 10.1016/0022-3093(93)90292-6
    • J. F. Stebbins and P. McMillian, J. Non-Cryst. Solids JNCSBJ 0022-3093 10.1016/0022-3093(93)90292-6 160, 116 (1993).
    • (1993) J. Non-Cryst. Solids , vol.160 , pp. 116
    • Stebbins, J.F.1    McMillian, P.2
  • 64
    • 0014585991 scopus 로고
    • JACGAR 0021-8898 10.1107/S0021889869006868
    • R. Mozzi and B. Warren, J. Appl. Crystallogr. JACGAR 0021-8898 10.1107/S0021889869006868 2, 164 (1969).
    • (1969) J. Appl. Crystallogr. , vol.2 , pp. 164
    • Mozzi, R.1    Warren, B.2
  • 67
    • 0027624602 scopus 로고
    • JNCSBJ 0022-3093 10.1016/0022-3093(93)90232-M
    • A. C. Wright, J. Non-Cryst. Solids JNCSBJ 0022-3093 10.1016/0022-3093(93) 90232-M 159, 264 (1993).
    • (1993) J. Non-Cryst. Solids , vol.159 , pp. 264
    • Wright, A.C.1
  • 68
    • 4244184306 scopus 로고
    • In order to obtain a theoretical total correlation function which can be directly compared to the experimental T (r), one has to take into account the broadening in the latter, related to the finite maximum momentum transfer Qmax and the consequent use of damping functions in reciprocal space to reduce termination ripples [see ACACBN 0567-7394 10.1107/S0567739479001406
    • In order to obtain a theoretical total correlation function which can be directly compared to the experimental T (r), one has to take into account the broadening in the latter, related to the finite maximum momentum transfer Qmax and the consequent use of damping functions in reciprocal space to reduce termination ripples [see R. Lovell, G. R. Mitchell, and A. H. Windle, Acta Crystallogr., Sect. A: Cryst. Phys., Diffr., Theor. Gen. Crystallogr. ACACBN 0567-7394 10.1107/S0567739479001406 A35, 598 (1979)]. This effect can be reproduced in the real-space theoretical T (r) by convoluting it with a suitable modification function, which is the inverse Fourier transform of the damping function. We used the experimental Qmax =45.2 and 22.88 -1 for Si O2 and sodium silicate glass, respectively.
    • (1979) Acta Crystallogr., Sect. A: Cryst. Phys., Diffr., Theor. Gen. Crystallogr. , vol.35 , pp. 598
    • Lovell, R.1    Mitchell, G.R.2    Windle, A.H.3
  • 69
    • 0037401518 scopus 로고    scopus 로고
    • JNCSBJ 0022-3093 10.1016/S0022-3093(02)01960-9
    • X. Yuan and A. N. Cormack, J. Non-Cryst. Solids JNCSBJ 0022-3093 10.1016/S0022-3093(02)01960-9 319, 31 (2003).
    • (2003) J. Non-Cryst. Solids , vol.319 , pp. 31
    • Yuan, X.1    Cormack, A.N.2
  • 72
    • 0002893192 scopus 로고
    • JNCSBJ 0022-3093 10.1016/0022-3093(94)00651-2
    • G. S. Henderson, J. Non-Cryst. Solids JNCSBJ 0022-3093 10.1016/0022-3093(94)00651-2 183, 43 (1995).
    • (1995) J. Non-Cryst. Solids , vol.183 , pp. 43
    • Henderson, G.S.1
  • 78
    • 0035500785 scopus 로고    scopus 로고
    • JNCSBJ 0022-3093 10.1016/S0022-3093(01)00831-6
    • A. N. Cormack and J. Du, J. Non-Cryst. Solids JNCSBJ 0022-3093 10.1016/S0022-3093(01)00831-6 293, 283 (2001).
    • (2001) J. Non-Cryst. Solids , vol.293 , pp. 283
    • Cormack, A.N.1    Du, J.2
  • 79
    • 0037431225 scopus 로고    scopus 로고
    • JPCBFK 1089-5647 10.1021/jp027489y
    • S. K. Lee and J. F. Stebbins, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp027489y 107, 3141 (2003).
    • (2003) J. Phys. Chem. B , vol.107 , pp. 3141
    • Lee, S.K.1    Stebbins, J.F.2
  • 80
    • 0036604037 scopus 로고    scopus 로고
    • CMMSEM 0927-0256 10.1016/S0927-0256(01)00256-7
    • X. Yuan and A. N. Cormack, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/S0927-0256(01)00256-7 24, 343 (2002).
    • (2002) Comput. Mater. Sci. , vol.24 , pp. 343
    • Yuan, X.1    Cormack, A.N.2
  • 81
    • 10844258676 scopus 로고    scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.59.3540
    • M.-Z. Huang, L. Ouyang, and W. Y. Ching, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.3540 59, 3540 (1999).
    • (1999) Phys. Rev. B , vol.59 , pp. 3540
    • Huang, M.-Z.1    Ouyang, L.2    Ching, W.Y.3
  • 83
    • 0036799654 scopus 로고    scopus 로고
    • EULEEJ 0295-5075 10.1209/epl/i2002-00346-7
    • M. Benot and W. Kob, Europhys. Lett. EULEEJ 0295-5075 10.1209/epl/i2002-00346-7 60, 269 (2002).
    • (2002) Europhys. Lett. , vol.60 , pp. 269
    • Benot, M.1    Kob, W.2
  • 84
    • 0001522796 scopus 로고    scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.56.8605
    • S. N. Taraskin and S. R. Elliott, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.56.8605 56, 8605 (1997).
    • (1997) Phys. Rev. B , vol.56 , pp. 8605
    • Taraskin, S.N.1    Elliott, S.R.2
  • 89
    • 0029733691 scopus 로고    scopus 로고
    • JMSLD5 0261-8028 10.1007/BF00291441
    • R. G. Hill, J. Mater. Sci. Lett. JMSLD5 0261-8028 10.1007/BF00291441 15, 112 (1996).
    • (1996) J. Mater. Sci. Lett. , vol.15 , pp. 112
    • Hill, R.G.1


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