Везде

ОХНМФизика и химия стекла Glass Physics and Chemistry

  • ISSN (Print) 0132-6651
  • ISSN (Online) 3034-6134

Моделирование расплавов SiO2 и процессов образования стекол методом молекулярной динамики

Вы можете
Код статьи
10.31857/S0132665122600480-1
DOI
10.31857/S0132665122600480
Тип публикации
Статус публикации
Опубликовано
Авторы
Мысовский А. С.
  • Аффилиация: Институт геохимии им. А.П. Виноградова СО РАН
Том/ Выпуск
Том 49 / Номер выпуска 3
Страницы
294-312
Аннотация
Методом молекулярной динамики с использованием потенциалов ReaxFF исследован процесс плавления кварца и кристобалита, а также аморфные структуры, полученные путем охлаждения расплава на разных стадиях плавления. В расплавах кварца обнаружено длительное сохранение унаследованного от кристаллической фазы избытка 8-звенных колец. При этом в расплавах кристобалита аналогичного сохранения 6-звенных колец не наблюдается. Таким образом, можно сказать, что расплавы кварца и полученные из них стекла обладают структурной памятью, в отличии от расплавов кристобалита. Выявлено увеличение количества 4-звенных колец с ростом температуры. Обсуждается ряд других особенностей полученных аморфных структур, рассматриваемых нами как модели стекол.
Ключевые слова
<b><i>:</i></b> молекулярная динамика кварц кристобалит кварцевое стекло структурная память
Дата публикации
16.09.2025
Год выхода
2025
Всего подписок
0
Всего просмотров
4

Библиография

  1. 1. Zachariasen W.H. The atomic arrangement in glass // J. American Chemical Society. 1932. V. 54. № 10. P. 3841–3851.
  2. 2. Warren B.E. X-ray diffraction of vitreous silica // Zeitschrift für Kristallographie-Crystalline Materials. 1933. V. 86. № 1–6. P. 349–358.
  3. 3. Mashkovtsev R.I. Nepomnyashchikh A.I., Zhaboedov A.P., Paklin A.S. EPR study of the E’defects in optical glasses and cristobalite // Europhysics Letters. 2021. V. 133. № 1. P. 14003.
  4. 4. Garmysheva T.Y., Nepomnyashchikh A.I., Shalaev A., Kaneva E., Paklin A., Chernenko K., Kozlova A.P., Pankratov V., Shendrik R. Luminescence of ODC (II) in quartz and cristobalite glasses // J. Non-Crystalline Solids. 2022. V. 575. P. 121199.
  5. 5. Woodcock L.V., Angell C.A., Cheeseman P. Molecular dynamics studies of the vitreous state: Simple ionic systems and silica // The J. Chemical Physics. 1976. V. 65. № 4. P. 1565–1577.
  6. 6. Feuston B.P., Garofalini S.H. Empirical three-body potential for vitreous silica // The J. Chemical Physics. 1988. V. 89. № 9. P. 5818–5824.
  7. 7. Feuston B.P., Garofalini S.H. Oligomerization in silica sols // J. Physical Chemistry. 1990. V. 94. № 13. P. 5351–5356.
  8. 8. Vessal B., Amini, M., Fincham D., Catlow C.R.A. Water-like melting behaviour of SiO2 investigated by the molecular dynamics simulation technique // Philosophical Magazine B. 1989. V. 60. № 6. P. 753–775.
  9. 9. Vashishta P.P., Kalia R.K., Rino J.P., Ebbsjö I. Interaction potential for SiO2: A molecular-dynamics study of structural correlations // Physical Review B. 1990. V. 41. № 17. P. 12197.
  10. 10. Van Beest B.W.H., Kramer G.J., Van Santen R.A. Force fields for silicas and aluminophosphates based on ab initio calculations // Physical Review Letters. 1990. V. 64. № 16. P. 1955.
  11. 11. Afify N.D., Mountjoy G., Haworth R. Selecting reliable interatomic potentials for classical molecular dynamics simulations of glasses: The case of amorphous SiO2 // Computational Materials Science. 2017. V. 128. P. 75–80.
  12. 12. Pedone A., Malavasi G., Menziani M.C., Cormack A.N., Segre U. A new self-consistent empirical interatomic potential model for oxides, silicates, and silica-based glasses // The J. Physical Chemistry B. 2006. V. 110. № 24. P. 11780–11795.
  13. 13. Tsuneyuki S., Tsukada M., Aoki H., Matsui Y. First-principles interatomic potential of silica applied to molecular dynamics // Physical Review Letters. 1988. V. 61. № 7. P. 869.
  14. 14. Cormack A.N., Du J., Zeitler T.R. Alkali ion migration mechanisms in silicate glasses probed by molecular dynamics simulations // Physical Chemistry Chemical Physics. 2002. V. 4. № 14. P. 3193–3197.
  15. 15. Flikkema E., Bromley S.T. A new interatomic potential for nanoscale silica // Chemical Physics Letters. 2003. V. 378. № 5–6. P. 622–629.
  16. 16. Du J., Cormack A.N. The structure of erbium doped sodium silicate glasses // J. Non-Crystalline Solids. 2005. V. 351. № 27–29. P. 2263–2276.
  17. 17. Carré A., Ispas S., Horbach J., Kob W. Developing empirical potentials from ab initio simulations: The case of amorphous silica // Computational Materials Science. 2016. V. 124. P. 323–334.
  18. 18. Carre A., Horbach J., Ispas S., Kob W. New fitting scheme to obtain effective potential from Car-Parrinello molecular-dynamics simulations: Application to silica // EPL (Europhysics Letters). 2008. V. 82. № 1. P. 17001.
  19. 19. Soules T.F., Gilmer G.H., Matthews M.J., Stolken J.S., Feit M.D. Silica molecular dynamic force fields – A practical assessment // J. Non-Crystalline Solids. 2011. V. 357. № 6. P. 1564–1573.
  20. 20. Soules T.F. Computer simulation of glass structures // J. Non-Crystalline Solids. 1990. V. 123. № 1–3. P. 48–70.
  21. 21. Takada A., Richet P., Catlow C.R.A., Price G.D. Molecular dynamics simulations of vitreous silica structures // J. Non-Crystalline Solids. 2004. V. 345. P. 224–229.
  22. 22. Tersoff J. Empirical interatomic potential for carbon, with applications to amorphous carbon // Physical Review Letters. 1988. V. 61. № 25. P. 2879.
  23. 23. Munetoh S., Motooka T., Moriguchi K., Shintani A. Interatomic potential for Si–O systems using Tersoff parameterization // Computational Materials Science. 2007. V. 39. № 2. P. 334–339.
  24. 24. Tangney P., Scandolo S. An ab initio parametrized interatomic force field for silica // The J. Chemical Physics. 2002. V. 117. № 19. P. 8898–8904.
  25. 25. Garofalini S.H. Molecular dynamics simulations of silicate glasses and glass surfaces // Reviews in Mineralogy and Geochemistry. 2001. V. 42. № 1. P. 131–168.
  26. 26. Pedone A. Properties calculations of silica-based glasses by atomistic simulations techniques: a review // The J. Physical Chemistry C. 2009. V. 113. № 49. P. 20773–20784.
  27. 27. von Alfthan S., Kuronen A., Kaski K. Realistic models of amorphous silica: a comparative study of different potentials // Physical Review B. 2003. V. 68. № 7. P. 073203.
  28. 28. Wooten F., Winer K., Weaire D. Computer generation of structural models of amorphous Si and Ge // Physical Review Letters. 1985. V. 54. № 13. P. 1392.
  29. 29. Van Duin A.C., Dasgupta S., Lorant F., Goddard W.A. ReaxFF: a reactive force field for hydrocarbons // The J. Physical Chemistry A. 2001. V. 105. № 41. P. 9396–9409.
  30. 30. Wang C., Kuzuu N., Tamai Y. Molecular dynamics study on surface structure of a-SiO2 by charge equilibration method // J. Non-Crystalline Solids. 2003. V. 318. № 1–2. P. 131–141.
  31. 31. Rappe A.K., Goddard III W.A. Charge equilibration for molecular dynamics simulations // The J. Physical Chemistry. 1991. V. 95. № 8. P. 3358–3363.
  32. 32. Van Duin A.C., Strachan A., Stewman S., Zhang Q., Xu X., Goddard W.A. ReaxFFSiO reactive force field for silicon and silicon oxide systems // The J. Physical Chemistry A. 2003. V. 107. № 19. P. 3803–3811.
  33. 33. Fogarty J.C., Aktulga H.M., Grama A.Y., Van Duin A.C., Pandit S.A. A reactive molecular dynamics simulation of the silica-water interface // The J. Chemical Physics. 2010. V. 132. № 17. P. 174 704.
  34. 34. Rimsza J.M., Yeon J., Van Duin A.C.T., Du J. Water interactions with nanoporous silica: comparison of ReaxFF and ab initio based molecular dynamics simulations // The J. Physical Chemistry C. 2016. V. 120. № 43. P. 24803–24816.
  35. 35. Yeon J., Van Duin A.C.T. ReaxFF molecular dynamics simulations of hydroxylation kinetics for amorphous and nano-silica structure, and its relations with atomic strain energy // The J. Physical Chemistry C. 2016. V. 120. № 1. P. 305–317.
  36. 36. Rimsza J.M., Du J. Interfacial structure and evolution of the water–silica gel system by reactive force-field-based molecular dynamics simulations // The J. Physical Chemistry C. 2017. V. 121. № 21. P. 11534–11543.
  37. 37. Musgraves J.D., Hu J., Calvez L. Springer handbook of glass // Cham: Springer; 2019. P. 326.
  38. 38. Cahn R.W. Materials science: melting and the surface // Nature. 1986. V. 323. № 6090. P. 668–669.
  39. 39. Wolf D., Yip S. MRS Bulletin. 1995. V. 20. Issue 1. P. 63.
  40. 40. Nakano A., Kalia R.K., Vashishta P. First sharp diffraction peak and intermediate-range order in amorphous silica: finite-size effects in molecular dynamics simulations // J. Non-Crystalline Solids. 1994. V. 171. № 2. P. 157–163.
  41. 41. Galeener F.L., Mikkelsen Jr J.C. Vibrational dynamics in O18-substituted vitreous SiO2 // Physical Review B. 1981. V. 23. № 10. P. 5527.
  42. 42. Bin L., Jing-Yang W., Yan-Chun Z., Fang-Zhi L. Temperature dependence of elastic properties for amorphous SiO2 by molecular dynamics simulation // Chinese Physics Letters. 2008. V. 25. № 8. P. 2747.
  43. 43. Matsui M. A transferable interatomic potential model for crystals and melts in the system CaO–MgO–Al2O3–SiO2 // Mineral. Mag. 1994. V. 58. P. 571–572.
  44. 44. Sarnthein J., Pasquarello A., Car R. Structural and electronic properties of liquid and amorphous SiO2: An ab initio molecular dynamics study // Physical Review Letters. 1995. V. 74. № 23. P. 4682.
  45. 45. Sarnthein J., Pasquarello A., Car R. Model of vitreous SiO2 generated by an ab initio molecular-dynamics quench from the melt // Physical Review B. 1995. V. 52. № 17. P. 12690.
  46. 46. Spiekermann G., Steele-MacInnis M., Schmidt C., Jahn S. Vibrational mode frequencies of silica species in SiO2–H2O liquids and glasses from ab initio molecular dynamics // The J. Chemical Physics. 2012. V. 136. № 15. P. 154501.
  47. 47. Spiekermann G., Steele-MacInnis M., Kowalski P.M., Schmidt C., Jahn S. Vibrational properties of silica species in MgO–SiO2 glasses obtained from ab initio molecular dynamics // Chemical Geology. 2013. V. 346. P. 22–33.
  48. 48. Usui Y., Tsuchiya T. Ab initio two-phase molecular dynamics on the melting curve of SiO2 // J. Earth Science. 2010. V. 21. № 5. P. 801–810.
  49. 49. Benoit M., Ispas S., Tuckerman M.E. Structural properties of molten silicates from ab initio molecular-dynamics simulations: Comparison between CaO–Al2O3−SiO2 and SiO2 // Physical Review B. 2001. V. 64. № 22. P. 224205.
  50. 50. Litton D.A., Garofalini S.H. Vitreous silica bulk and surface self-diffusion analysis by molecular dynamics // J. Non-Crystalline Solids. 1997. V. 217. № 2–3. P. 250–263.
  51. 51. Litton D.A., Garofalini S.H. Modeling of hydrophilic wafer bonding by molecular dynamics simulations // J. Applied Physics. 2001. V. 89. № 11. P. 6013–6023.
  52. 52. Soules T.F. Molecular dynamic calculations of glass structure and diffusion in glass // J. Non-Crystalline Solids. 1982. V. 49. № 1–3. P. 29–52.
  53. 53. Kubicki J.D., Lasaga A.C. Molecular dynamics simulations of SiO2 melt and glass; ionic and covalent models // American Mineralogist. 1988. V. 73. № 9–10. P. 941–955.
  54. 54. Della Valle R.G., Andersen H.C. Molecular dynamics simulation of silica liquid and glass // The J. Chemical Physics. 1992. V. 97. № 4. P. 2682–2689.
  55. 55. Horbach J., Kob W., Binder K. Molecular dynamics simulation of the dynamics of supercooled silica // Philosophical Magazine B. 1998. V. 77. № 2. P. 297–303.
  56. 56. Horbach J., Kob W., Binder K. The dynamics of supercooled silica: acoustic modes and boson peak // J. Non-Crystalline Solids. 1998. V. 235. P. 320–324.
  57. 57. Horbach J., Kob W., Binder K. Specific heat of amorphous silica within the harmonic approximation // The J. Physical Chemistry B. 1999. V. 103. № 20. P. 4104–4108.
  58. 58. Horbach J., Kob W. Static and dynamic properties of a viscous silica melt // Physical Review B. 1999. V. 60. № 5. P. 3169.
  59. 59. Binder K., Horbach J., Knoth H., Pfleiderer P. Computer simulation of molten silica and related glass forming fluids: recent progress // J. Physics: Condensed matter. 2007. V. 19. № 20. P. 205102.
  60. 60. Vollmayr K., Kob W., Binder K. Cooling-rate effects in amorphous silica: A computer-simulation study // Physical Review B. 1996. V. 54. № 22. P. 15808.
  61. 61. Gotze W., Sjogren L. Relaxation processes in supercooled liquids // Reports on Progress in Physics. 1992. V. 55. № 3. P. 241.
  62. 62. Garca-Coln L.S., Del Castillo L.F., Goldstein P. Theoretical basis for the Vogel-Fulcher-Tammann equation // Physical Review B. 1989. V. 40. № 10. P. 7040.
  63. 63. Quenneville J., Taylor R.S., Van Duin A.C.T. Reactive molecular dynamics studies of DMMP adsorption and reactivity on amorphous silica surfaces // The J. Physical Chemistry C. 2010. V. 114. № 44. P. 18894–18902.
  64. 64. Tranh D.T.N., Van Hoang V. Molecular dynamics simulation of amorphous SiO2 thin films // The European Physical J. Applied Physics. 2015. V. 70. № 1. P. 10302.
  65. 65. Athanasopoulos D.C., Garofalini S.H. Molecular dynamics simulations of the effect of adsorption on SiO2 surfaces // The J. Chemical Physics. 1992. V. 97. № 5. P. 3775–3780.
  66. 66. Vo T., He B., Blum M., Damone A., Newell P. Molecular scale insight of pore morphology relation with mechanical properties of amorphous silica using ReaxFF // Computational Materials Science. 2020. V. 183. P. 109881.
  67. 67. Pakarinen O.H., Djurabekova F., Nordlund K., Kluth P., Ridgway M.C. Molecular dynamics simulations of the structure of latent tracks in quartz and amorphous SiO2 //Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms. 2009. V. 267. № 8–9. P. 1456–1459.
  68. 68. Takada A., Bell R.G., Catlow C.R.A. Molecular dynamics study of liquid silica under high pressure // J. Non-Crystalline Solids. 2016. V. 451. P. 124–130.
  69. 69. Le V.V., Nguyen G.T. Molecular dynamics simulation of structural transformation in SiO2 glass under densification // J. Non-Crystalline Solids. 2019. V. 505. P. 225–233.
  70. 70. Badro J., Barrat J.L., Gillet P. Numerical simulation of α-quartz under nonhydrostatic compression: memory glass and five-coordinated crystalline phases // Physical Review Letters. 1996. V. 76. № 5. P. 772.
  71. 71. Szymanski M.A., Shluger A.L., Stoneham A.M. Role of disorder in incorporation energies of oxygen atoms in amorphous silica // Physical Review B. 2001. V. 63. № 22. P. 224207.
  72. 72. Mukhopadhyay S., Sushko P.V., Stoneham A.M., Shluger A.L. Modeling of the structure and properties of oxygen vacancies in amorphous silica // Physical Review B. 2004. V. 70. № 19. P. 195203.
  73. 73. El-Sayed A.M., Watkins M.B., Afanas’ev V.V., Shluger A.L. Nature of intrinsic and extrinsic electron trapping in SiO2 // Physical Review B. 2014. V. 89. № 12. P. 125201.
  74. 74. https://lammps.sandia.gov
  75. 75. Newsome D.A., Sengupta D., Foroutan H., Russo M.F., Van Duin A.C. Oxidation of silicon carbide by O2 and H2O: a ReaxFF reactive molecular dynamics study, Part I // The J. Physical Chemistry C. 2012. V. 116. № 30. P. 16111–16121.
  76. 76. Yu Y., Wang B., Wang M., Sant G., Bauchy M. Revisiting silica with ReaxFF: towards improved predictions of glass structure and properties via reactive molecular dynamics // J. Non-Crystalline Solids. 2016. V. 443. P. 148–154.
  77. 77. Yeon J., Van Duin A.C.T. ReaxFF molecular dynamics simulations of hydroxylation kinetics for amorphous and nano-silica structure, and its relations with atomic strain energy // The J. Physical Chemistry C. 2016. V. 120. № 1. P. 305–317.
  78. 78. Doremus R.H. Viscosity of silica // J. Applied Physics. 2002. V. 92. № 12. P. 7619–7629.
  79. 79. Мазурин О.В. Стеклование. Наука, Ленинград; 1986, 158 с.
  80. 80. Johnson J.R., Bristow R.H., Blau H.H. Diffusion of ions in some simple glasses // J. American Ceramic Society. 1951. V. 34. № 6. P. 165–172.
  81. 81. Roma G., Limoge Y., Martin-Samos L. Oxygen and silicon self-diffusion in quartz and silica: the contribution of first principles calculations // Defect and Diffusion Forum. Trans Tech Publications Ltd, 2006. V. 258. P. 542–553.
  82. 82. Mikkelsen Jr J.C. Self-diffusivity of network oxygen in vitreous SiO2 // Applied Physics Letters. 1984. V. 45. № 11. P. 1187–1189.
  83. 83. Williams E.L. Diffusion of oxygen in fused silica // J. American Ceramic Society. 1965. V. 48. № 4. P. 190–194.
  84. 84. Kalen J.D., Boyce R.S., Cawley J.D. Oxygen tracer diffusion in vitreous silica // J. American Ceramic Society. 1991. V. 74. № 1. P. 203–209.
  85. 85. Rodríguez-Viejo J., Sibieude F., Clavaguera-Mora M.T., Monty C. 18O diffusion through amorphous SiO2 and cristobalite // Applied Physics Letters. 1993. V. 63. № 14. P. 1906–1908.
  86. 86. Sucov E.W. Diffusion of oxygen in vitreous silica // J. American Ceramic Society. 1963. V. 46. № 1. P. 14–20.
  87. 87. Richet P., Bottinga Y., Denielou L., Petitet J.P., Tequi C. Thermodynamic properties of quartz, cristobalite and amorphous SiO2: drop calorimetry measurements between 1000 and 1800 K and a review from 0 to 2000 K // Geochimica et Cosmochimica Acta. 1982. V. 46. № 12. P. 2639–2658.
  88. 88. Doremus R.H. Viscosity of silica // J. Applied Physics. 2002. V. 92. № 12. P. 7619–7629.
  89. 89. Takahashi T., Fukatsu S., Itoh K.M., Uematsu M., Fujiwara A., Kageshima H., Takahashi Y., Shiraishi K. Self-diffusion of Si in thermally grown SiO2 under equilibrium conditious // J. Applied Physics. 2003. V. 93. 1 6. P. 3674–3676.
  90. 90. King S.V. Ring configurations in a random network model of vitreous silica // Nature. 1967. V. 213. № 5081. P. 1112–1113.
  91. 91. Skuja L. Optically active oxygen-deficiency-related centers in amorphous silicon dioxide // J. Non-Crystalline Solids. 1998. V. 239. № 1–3. P. 16–48.
QR
Перевести

Индексирование

Scopus

Scopus

Scopus

Crossref

Scopus

Высшая аттестационная комиссия

При Министерстве образования и науки Российской Федерации

Scopus

Научная электронная библиотека