Skip to main content
SpringerLink
Log in

Challenges in Modeling Mixed Ionic-Covalent Glass Formers

  • Chapter
  • First Online:
Molecular Dynamics Simulations of Disordered Materials

Part of the book series: Springer Series in Materials Science ((SSMATERIALS,volume 215))

Abstract

Archetypical glass formers such as SiO\(_{2}\), GeO\(_{2}\) and B\(_{2}\)O\(_{3}\) pose an especial challenge for atomistic level modeling due to the mixed ionic-covalent bonding and the highly polarizable oxygen ion. Though significant improvements have been made in the past few decades in developing potential models for such systems, mostly based on pair-wise potentials, with or without taking into account of three-body or many-body effects, there is still much room for further advancement in the development of reliable, effective, and transferable potential models for mixed ionic-covalent glass formers.

This is a preview of subscription content, log in via an institution to check access.

Access this chapter

Log in via an institution
Chapter
USD 29.95
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
eBook
USD 129.00
Price excludes VAT (USA)
  • Available as EPUB and PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book
USD 169.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info
Hardcover Book
USD 169.99
Price excludes VAT (USA)
  • Durable hardcover edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Purchases are for personal use only

Institutional subscriptions

References

  1. M. Wilson et al., Phys. Rev. Lett. 77(19), 4023 (1996)

    Google Scholar 

  2. P. Beck et al., J. Chem. Phys. 23, 135 (2011)

    Google Scholar 

  3. P. Brommer et al., J. Chem. Phys. 19, 132 (2010)

    Google Scholar 

  4. B.P. Feuston et al., J. Chem. Phys. 89(9), 5818–5824 (1988)

    Google Scholar 

  5. J.R. Kermode et al., J. Chem. Phys. 9, 133 (2010)

    Google Scholar 

  6. T.F. Soules, J. Non-Cryst. Solids 123(1–3), 48–70 (1990)

    Google Scholar 

  7. P. Tangney et al., J. Chem. Phys. 117(19), 8898–8904 (2002)

    Article  Google Scholar 

  8. A. Carre et al., EPL 82(1) (2008)

    Google Scholar 

  9. S. Tsuneyuki et al., Phys. Rev. Lett. 61, 869 (1988)

    Article  Google Scholar 

  10. B.W.H. van Beest et al., Phys. Rev. Lett. 54, 1955 (1990)

    Article  Google Scholar 

  11. T. Tsuchiya et al., Phys. Chem. Miner. 25(2), 94–100 (1998)

    Article  Google Scholar 

  12. R.D. Oeffner et al., Phys. Rev. B 58(22), 14791–14803 (1998)

    Article  Google Scholar 

  13. A. Takada et al., J. Phys.: Condens. Matter 7, 8659 (1995)

    Google Scholar 

  14. A. Takada et al., J. Non-Cryst. Solids 345, 224–229 (2004)

    Article  Google Scholar 

  15. L. Stixrude et al., Phys. Chem. Miner. 16(2), 199–206 (1988)

    Article  Google Scholar 

  16. E. Demiralp et al., Phys. Rev. Lett. 82(8), 1708–1711 (1999)

    Article  Google Scholar 

  17. V.V. Hoang, J. Phys.-Condens. Matter 18(3), 777–786 (2006)

    Article  Google Scholar 

  18. K. Yamahara et al., J. Non-Cryst. Solids 291(1–2), 32–42 (2001)

    Article  Google Scholar 

  19. L.V. Woodcock et al., J. Chem. Phys. 65, 1565 (1976)

    Article  Google Scholar 

  20. A. Karthikeyan et al., J. Non-Cryst. Solids 281(1–3), 152–161 (2001)

    Article  Google Scholar 

  21. A.H. Verhoef et al., J. Non-Cryst. Solids 146, 267 (1992)

    Article  Google Scholar 

  22. T.F. Soules, J. Chem. Phys. 73(8), 4032–4036 (1980)

    Article  Google Scholar 

  23. C.A. Angell et al., Science 218, 885 (1982)

    Article  Google Scholar 

  24. T.F. Soules, J. Chem. Phys. 71, 4570 (1979)

    Article  Google Scholar 

  25. S.K. Mitra et al., Philos. Mag. B 43, 365 (1981)

    Article  Google Scholar 

  26. S.H. Garofalini, J. Chem. Phys. 76, 3189 (1982)

    Article  Google Scholar 

  27. N.V. Doan, Philos. Mag. A 49(5), 683 (1984)

    Article  Google Scholar 

  28. A.C. Lasaga et al., Phys. Chem. Miner. 14, 107 (1987)

    Article  Google Scholar 

  29. R.L. Erikson et al., J. Geochim. Cosmochim. Acta. 51, 1209 (1987)

    Article  Google Scholar 

  30. J.D. Kubicki et al., Am. Miner. 73, 941 (1988)

    Google Scholar 

  31. S. Tsuneyuki et al., Phys. Rev. Lett. 74(16), 3197 (1995)

    Article  Google Scholar 

  32. J.R. Chelikowsky et al., Phys. Rev. Lett. 65, 3309 (1990)

    Article  Google Scholar 

  33. R.G. Della Valle et al., J. Chem. Phys. 94(7), 5056 (1991)

    Google Scholar 

  34. R.G. Della Valle et al., Chem. Phys. 179, 411 (1994)

    Google Scholar 

  35. R.G. Della Valle et al., Phys. Rev. B 54, 3809 (1996)

    Google Scholar 

  36. J.S. Tse et al., J. Chem. Phys. 95(12), 9176 (1991)

    Article  Google Scholar 

  37. J.S. Tse et al., Phys. Rev. B 46, 5933 (1992)

    Article  Google Scholar 

  38. K. Vollmayr et al., Phys. Rev. B 54(22), 15808 (1996)

    Article  Google Scholar 

  39. I. Saika-Voivod et al., Nature 412, 514 (2001)

    Article  Google Scholar 

  40. I. Saika-Voivod et al., Phys. Rev. E 63(1), 011202 (2001)

    Article  Google Scholar 

  41. T.F. Soules et al., J. Non-Cryst. Solids 357(6–7), 1564–1573 (2011)

    Article  Google Scholar 

  42. D. Herzbach et al., J. Chem. Phys. 12, 123 (2005)

    Google Scholar 

  43. F.L. Yuan et al., J. Non-Cryst. Solids 358(24), 3481–3487 (2012)

    Article  Google Scholar 

  44. F.L. Yuan et al., Sci. Rep. 4 (2014)

    Google Scholar 

  45. M. Hemmati et al., J. Non-Cryst. Solids 217(2–3), 236 (1997)

    Article  Google Scholar 

  46. M. Hemmati et al., in Comparison of Pair-Potential Models for the Simulation of Liquid \(SiO_{2}:\) Thermodynamic, Angular-Distribution, and Diffusional Properties, in Physics Meets Mineralogy: Condensed-Matter Physics in Geosciences, ed. by H. Aoki, Y. Syono, R.J. Hemley (Cambridge University Press, Cambridge, 2000), p. 325

    Google Scholar 

  47. M. Benoit et al., Europhys. Lett. 60(2), 269–275 (2002)

    Article  Google Scholar 

  48. M.J. Sanders et al., J. Chem. Soc. Chem. Commun. 19, 1271 (1984)

    Article  Google Scholar 

  49. C.R.A. Catlow et al., Philos. Mag. A-Phys. Condens. Matter Struct. Defects Mech. Prop. 58(1), 123–141 (1988)

    Google Scholar 

  50. P. Vashishta et al., Phys. Rev. B 41(17), 12197–12209 (1990)

    Article  Google Scholar 

  51. L.P. Huang et al., J. Chem. Phys. 118(3), 1487 (2003)

    Article  Google Scholar 

  52. T. Nanba et al., J. Non-Cryst. Solids 277(2–3), 188–206 (2000)

    Article  Google Scholar 

  53. L.P. Huang et al., Phys. Rev. B 74, 224107 (2006)

    Article  Google Scholar 

  54. S.N. Taraskin et al., Phys. Rev. B 55(1), 117–123 (1997)

    Article  Google Scholar 

  55. G.J. Kramer et al., Phys. Rev. B 43, 5068 (1991)

    Article  Google Scholar 

  56. R.A. Murray et al., Phys. Rev. B 39, 2 (1989)

    Article  Google Scholar 

  57. A.K. Rappe et al., J. Phys. Chem. 95, 3358 (1991)

    Article  Google Scholar 

  58. A. Yasukawa, JSME Int. J. Ser. A-Mech. Mater. Eng. 39(3), 313–320 (1996)

    Google Scholar 

  59. T.-R. Shan et al., Phys. Rev. B 82(23) (2010)

    Google Scholar 

  60. J. Yu et al., Phys. Rev. B 75(8) (2007)

    Google Scholar 

  61. D.C. Anderson et al., J. Chem. Phys. 98, 8978 (1993)

    Article  Google Scholar 

  62. L. Duffrène et al., J. Phys. Chem. Solids 59, 1025 (1998)

    Article  Google Scholar 

  63. L.P. Huang et al., Phys. Rev. Lett. 95, 215901 (2005)

    Article  Google Scholar 

  64. J.M. Carpenter et al., Phys. Rev. Lett. 54(5), 441 (1985)

    Article  Google Scholar 

  65. F.L. Galeener, Phys. Rev. B 27, 1052 (1983)

    Article  Google Scholar 

  66. J.K. Maranas et al., J. Chem. Phys. 115(14), 6578 (2001)

    Article  Google Scholar 

  67. D. Marrocchelli et al., Mol. Phys. 107(4–6), 443–452 (2009)

    Article  Google Scholar 

  68. M. Wilson et al., J. Phys.-Condens. Matter 5(37), 6833–6844 (1993)

    Article  Google Scholar 

  69. M. Wilson et al., J. Phys.-Condens. Matter 6, A151–A155 (1994)

    Article  Google Scholar 

  70. D.J. Lacks et al., Phys. Rev. B 48(5), 2889–2908 (1993)

    Article  Google Scholar 

  71. D.J. Lacks et al., J. Geophys. Res.-Solid Earth 98(B12), 22147–22155 (1993)

    Article  Google Scholar 

  72. A.C. Hannon et al., J. Non-Cryst. Solids 177, 299 (1994)

    Article  Google Scholar 

  73. P.A.V. Johnson et al., J. Non-Cryst. Solids 50, 281 (1982)

    Article  Google Scholar 

  74. C. Joo et al., J. Non-Cryst. Solids 261, 282 (2000)

    Article  Google Scholar 

  75. R.L. Mozzi et al., J. Appl. Cryst. 3, 251 (1970)

    Article  Google Scholar 

  76. R.N. Sinclair et al., Phys. Chem. Glasses 41(5), 286 (2000)

    Google Scholar 

  77. G.E. Walrafen et al., J. Chem. Phys. 92, 6987 (1990)

    Article  Google Scholar 

  78. L. Giacomazzi et al., Phys. Rev. B 74(15) (2006)

    Google Scholar 

  79. E.I. Kamitsos et al., J. Phys. Chem. 100(28), 11755–11765 (1996)

    Article  Google Scholar 

  80. Y.F. Liang et al., J. Chem. Phys. 125(19) (2006)

    Google Scholar 

  81. S. Paramore et al., J. Chem. Theory Comput. 4(10), 1698–1708 (2008)

    Article  Google Scholar 

  82. S.M. Levine et al., J. Chem. Phys. 86(5), 2997–3002 (1987)

    Article  Google Scholar 

  83. M.H. Du et al., J. Chem. Phys. 119(13), 6418–6422 (2003)

    Article  Google Scholar 

  84. A.C.T. van Duin et al., J. Phys. Chem. A 107(19), 3803–3811 (2003)

    Article  Google Scholar 

  85. A.C.T. van Duin et al., J. Phys. Chem. A 105(41), 9396–9409 (2001)

    Article  Google Scholar 

  86. A. Strachan et al., Phys. Rev. Lett. 91(9) (2003)

    Google Scholar 

  87. Q. Zhang et al., Phys. Rev. B 69(4) (2004)

    Google Scholar 

  88. P. Vashishta et al., J. Propuls. Power 23(4), 688–692 (2007)

    Article  Google Scholar 

  89. D.W. Brenner, Phys. Rev. B 42(15), 9458–9471 (1990)

    Article  Google Scholar 

  90. D.W. Brenner et al., J. Phys. Condens. Matter 14(4), 783–802 (2002)

    Article  Google Scholar 

  91. L.P. Huang et al., Phys. Rev. B 69, 224203 (2004)

    Google Scholar 

  92. L.P. Huang et al., Glass Sci. Technol. 77, 124 (2004)

    Google Scholar 

  93. F.L. Yuan et al., Phys. Rev. B 85(13) (2012)

    Google Scholar 

  94. L.P. Huang et al., J. Non-Cryst. Solids 349, 1 (2004)

    Article  Google Scholar 

  95. L.P. Huang et al., Nat. Mater. 5(12), 977–981 (2006)

    Article  Google Scholar 

  96. A. Carre et al., J. Chem. Phys. 127(11) (2007)

    Google Scholar 

  97. B. Guillot et al., Geochimica Et Cosmochimica Acta 80, 51–69 (2012)

    Article  Google Scholar 

  98. J.R. Chelikowsky et al., Phys. Rev. B 15, 10866 (1990)

    Article  Google Scholar 

  99. R.G. Guido et al., J. Chem. Phys. 94, 5056 (1991)

    Article  Google Scholar 

  100. J. Peralta et al., J. Phys.-Condens. Matter 14(20) (2008)

    Google Scholar 

  101. P.S. Salmon et al., J. Phys.-Condens. Matter 41(19) (2007)

    Google Scholar 

  102. E. Scalise et al., Appl. Phys. Lett. 98(20) (2011)

    Google Scholar 

  103. O. Pilla et al., J. Non-Cryst. Solids 322(1–3), 53–57 (2003)

    Article  Google Scholar 

  104. L. Giacomazzi et al., Phys. Rev. Lett. 95(7) (2005)

    Google Scholar 

  105. M. Micoulaut et al., Phys. Rev. E 73(3) (2006)

    Google Scholar 

  106. M. Hawlitzky et al., J. Phys.-Condens. Matter 20(28) (2008)

    Google Scholar 

  107. C. Mischler et al., Comput. Phys. Commun. 147(1–2), 222–225 (2002)

    Article  Google Scholar 

  108. P.K. Gupta et al., J. Non-Cryst. Solids 351(27–29), 2324–2328 (2005)

    Article  Google Scholar 

Download references

Acknowledgments

L. Huang would like to acknowledge the financial support from the National Science Foundation under Grant No. DMR-1105238 and DMR-1255378.

Author information

Authors and Affiliations

  1. Department of Materials Science and Engineering, Rensselaer Polytechnic Institute, MRC 202,110 8th Street, Troy, NY, 12180, USA

    Liping Huang

  2. Department of Materials Science and Engineering, University of Michigan, 2018 H.H. Dow Building, 2300 Hayward Street, Ann Arbor, MI, 48109, USA

    John Kieffer

Authors
  1. Liping Huang
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. John Kieffer
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Liping Huang .

Editor information

Editors and Affiliations

  1. IPCMS, Strasbourg University, Strasbourg, France

    Carlo Massobrio

  2. Dept. of Materials Science and Engineeri, University of North Texas, Denton, Texas, USA

    Jincheng Du

  3. Dept. of Materials Science, University of Milan Bicocca, Milan, Italy

    Marco Bernasconi

  4. Dept. of Physics, University of Bath, Bath, United Kingdom

    Philip S. Salmon

Rights and permissions

Reprints and permissions

Copyright information

© 2015 Springer International Publishing Switzerland

About this chapter

Cite this chapter

Huang, L., Kieffer, J. (2015). Challenges in Modeling Mixed Ionic-Covalent Glass Formers. In: Massobrio, C., Du, J., Bernasconi, M., Salmon, P. (eds) Molecular Dynamics Simulations of Disordered Materials. Springer Series in Materials Science, vol 215. Springer, Cham. https://doi.org/10.1007/978-3-319-15675-0_4

Download citation

Publish with us

Policies and ethics

Search

Navigation