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Study on crystallization process of SiO2 based SiO2-Li2O nano-wire glass ceramic: A molecular dynamics simulation based on SCC-DFTB calculations

Year 2021, Volume: 11 Issue: 2, 87 - 90, 20.12.2021

Fatih Ahmet Çelik

https://doi.org/10.17678/beuscitech.1018226

Abstract

The aim of this study was to investigate the crystallization behavior of nano-wire SiO2-Li2O glass ceramic during the slow cooling process by using density functional theory (DFT). For this purpose, the extended tight-binding with self-consistent charge (SCC-DFTB) was used to investigate the geometric optimization and molecular dynamics (MD) process for model system. The structural development was analysed by radial distribution function (RDF) at determined temperatures. The results show that the system tends to crystallization at lower temperatures and transforms from liquid phase to crystal phase with a slow cooling rate.

Keywords

SCC-DFTB molecular dynamics SiO2-Li2O glass ceramic

Supporting Institution

Bitlis Eren University Scientific Research coordination center

Project Number

2021.13

Thanks

We grateful to Bitlis Eren University Scientific Research coordination center (BEBAP Project number 2021.13) for the financial support of this work

References

  • Wendler, M., Belli, R., and Lohbauer, U., 2019. Factors influencing development of residual stresses during crystallization firing in a novel lithium silicate glass-ceramic. Dental Materials, 35(6), 871-882.
  • Konar, B., Van Ende, M.A., and Jung, I.H., 2017. Critical evaluation and thermodynamic optimization of the Li-O, and Li2O-SiO2 systems. Journal of the European Ceramic Society, 37(5), 2189-2207.
  • Ota, R., Mishima, N., Wakasugi, T., and Fukunaga, J., 1997. Nucleation of Li2O-SiO2 glass and its interpretation based on a new liquid model. Journal of non-crystalline solids, 219, 70-74.
  • Doremus, R.H., and Turkalo, A.M., 1972. Crystallization of Lithium Disilicate in Lithium Silicate Glasses. Phys. Chem. Glasses, 13(1), 14. Ray, C.S., Day, D.E., Huang, W., Narayan, K.L., Cull, T. S., and Kelton, K.F.,1996. Non-isothermal calorimetric studies of the crystallization of lithium disilicate glass. Journal of Non-Crystalline Solids, 204(1), 1-12.
  • Anspach, O., Keding, R., and Rüssel, C., 2005. Oriented lithium disilicate glass–ceramics prepared by electrochemically induced nucleation. Journal of non-crystalline solids, 351(8-9), 656-662.
  • Fernandes, H.R., Tulyaganov, D.U., Goel, I.K., and Ferreira, J.M., 2008. Crystallization process and some properties of Li2O–SiO2 glass–ceramics doped with Al2O3 and K2O. Journal of the American Ceramic Society, 91(11), 3698-3703.
  • Qi, J., Liu, C., and Jiang, M., 2021. Effect of Li2O on the crystallization behavior of CaO-Al2O3-SiO2-Li2O-Ce2O3 mold slags. Ceramics International.
  • Slater, J.C., and Koster, G.F., 1954. Simplified LCAO method for the periodic potential problem. Physical Review, 94(6), 1498.
  • Porezag, D., Frauenheim, T., Köhler, T., Seifert, G., and Kaschner, R., 1995. Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon. Physical Review B, 51(19), 12947.
  • Oliveira, A.F., Seifert, G., Heine, T., and Duarte, H.A., 2009. Density-functional based tight-binding: an approximate DFT method. Journal of the Brazilian Chemical Society, 20, 1193-1205.
  • Celtek, M., Sengul, S., Domekeli, U., and Guder, V., 2021. Dynamical and structural properties of metallic liquid and glass Zr48Cu36Ag8Al8 alloy studied by molecular dynamics simulation. Journal of Non-Crystalline Solids, 566, 120890.
  • Liu, H., Seifert, G., and Di Valentin, C., 2019. An efficient way to model complex magnetite: Assessment of SCC-DFTB against DFT. The Journal of chemical physics, 150(9), 094703.
  • Chopra S., 2020. Performance study of the electronic and optical parameters of thermally activated delayed fluorescence nanosized emitters (CCX-I and CCX-II) via DFT, SCC-DFTB and B97-3c approaches, J Nanostruct Chem. 10, 115–124.
  • Oliveira A.F., Philipsen, P., and Heine T., 2015. DFTB Parameters for the Periodic Table, Part 2: Energies and Energy Gradients from Hydrogen to Calcium, Journal of Chemical Theory and Computation 11 (11), 5209–5218.
  • Velde, G.T., Bickelhaupt, F.M., Baerends, E.J., Fonseca Guerra, C., van Gisbergen, S.J., Snijders, J.G., and Ziegler, T., 2001. Chemistry with ADF. Journal of Computational Chemistry, 22(9), 931-967
  • Guerra, C.F., Snijders, J.G., te Velde, G.T., and Baerends, E.J., 1998. Towards an order-N DFT method. Theoretical Chemistry Accounts, 99(6), 391-403.
  • ADF2013.01, SCM, Theoretical Chemistry, Vrije Universiteit Amsterdam, The Netherlands, 2013 http://www.scm.com.
  • Berendsen, H.J., Postma, J.V., van Gunsteren, W.F., DiNola, A.R.H.J., and Haak, J.R., 1984. Molecular dynamics with coupling to an external bath. The Journal of chemical physics, 81(8), 3684-3690.
  • Yuan, Y.Q., Zeng, X.G., Chen, H.Y., Yao, A.L., and Hu, Y.F., 2013. Molecular dynamics simulation on microstructure evolution during solidification of copper nanoparticles. Journal of the Korean Physical Society, 62(11), 1645-1651.

Year 2021, Volume: 11 Issue: 2, 87 - 90, 20.12.2021

Fatih Ahmet Çelik

https://doi.org/10.17678/beuscitech.1018226

Abstract

Project Number

2021.13

References

  • Wendler, M., Belli, R., and Lohbauer, U., 2019. Factors influencing development of residual stresses during crystallization firing in a novel lithium silicate glass-ceramic. Dental Materials, 35(6), 871-882.
  • Konar, B., Van Ende, M.A., and Jung, I.H., 2017. Critical evaluation and thermodynamic optimization of the Li-O, and Li2O-SiO2 systems. Journal of the European Ceramic Society, 37(5), 2189-2207.
  • Ota, R., Mishima, N., Wakasugi, T., and Fukunaga, J., 1997. Nucleation of Li2O-SiO2 glass and its interpretation based on a new liquid model. Journal of non-crystalline solids, 219, 70-74.
  • Doremus, R.H., and Turkalo, A.M., 1972. Crystallization of Lithium Disilicate in Lithium Silicate Glasses. Phys. Chem. Glasses, 13(1), 14. Ray, C.S., Day, D.E., Huang, W., Narayan, K.L., Cull, T. S., and Kelton, K.F.,1996. Non-isothermal calorimetric studies of the crystallization of lithium disilicate glass. Journal of Non-Crystalline Solids, 204(1), 1-12.
  • Anspach, O., Keding, R., and Rüssel, C., 2005. Oriented lithium disilicate glass–ceramics prepared by electrochemically induced nucleation. Journal of non-crystalline solids, 351(8-9), 656-662.
  • Fernandes, H.R., Tulyaganov, D.U., Goel, I.K., and Ferreira, J.M., 2008. Crystallization process and some properties of Li2O–SiO2 glass–ceramics doped with Al2O3 and K2O. Journal of the American Ceramic Society, 91(11), 3698-3703.
  • Qi, J., Liu, C., and Jiang, M., 2021. Effect of Li2O on the crystallization behavior of CaO-Al2O3-SiO2-Li2O-Ce2O3 mold slags. Ceramics International.
  • Slater, J.C., and Koster, G.F., 1954. Simplified LCAO method for the periodic potential problem. Physical Review, 94(6), 1498.
  • Porezag, D., Frauenheim, T., Köhler, T., Seifert, G., and Kaschner, R., 1995. Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon. Physical Review B, 51(19), 12947.
  • Oliveira, A.F., Seifert, G., Heine, T., and Duarte, H.A., 2009. Density-functional based tight-binding: an approximate DFT method. Journal of the Brazilian Chemical Society, 20, 1193-1205.
  • Celtek, M., Sengul, S., Domekeli, U., and Guder, V., 2021. Dynamical and structural properties of metallic liquid and glass Zr48Cu36Ag8Al8 alloy studied by molecular dynamics simulation. Journal of Non-Crystalline Solids, 566, 120890.
  • Liu, H., Seifert, G., and Di Valentin, C., 2019. An efficient way to model complex magnetite: Assessment of SCC-DFTB against DFT. The Journal of chemical physics, 150(9), 094703.
  • Chopra S., 2020. Performance study of the electronic and optical parameters of thermally activated delayed fluorescence nanosized emitters (CCX-I and CCX-II) via DFT, SCC-DFTB and B97-3c approaches, J Nanostruct Chem. 10, 115–124.
  • Oliveira A.F., Philipsen, P., and Heine T., 2015. DFTB Parameters for the Periodic Table, Part 2: Energies and Energy Gradients from Hydrogen to Calcium, Journal of Chemical Theory and Computation 11 (11), 5209–5218.
  • Velde, G.T., Bickelhaupt, F.M., Baerends, E.J., Fonseca Guerra, C., van Gisbergen, S.J., Snijders, J.G., and Ziegler, T., 2001. Chemistry with ADF. Journal of Computational Chemistry, 22(9), 931-967
  • Guerra, C.F., Snijders, J.G., te Velde, G.T., and Baerends, E.J., 1998. Towards an order-N DFT method. Theoretical Chemistry Accounts, 99(6), 391-403.
  • ADF2013.01, SCM, Theoretical Chemistry, Vrije Universiteit Amsterdam, The Netherlands, 2013 http://www.scm.com.
  • Berendsen, H.J., Postma, J.V., van Gunsteren, W.F., DiNola, A.R.H.J., and Haak, J.R., 1984. Molecular dynamics with coupling to an external bath. The Journal of chemical physics, 81(8), 3684-3690.
  • Yuan, Y.Q., Zeng, X.G., Chen, H.Y., Yao, A.L., and Hu, Y.F., 2013. Molecular dynamics simulation on microstructure evolution during solidification of copper nanoparticles. Journal of the Korean Physical Society, 62(11), 1645-1651.
There are 19 citations in total.

Details

Primary Language English
Journal Section Articles
Authors

Fatih Ahmet Çelik 0000-0001-7860-5550

Project Number 2021.13
Publication Date December 20, 2021
Submission Date November 2, 2021
Published in Issue Year 2021 Volume: 11 Issue: 2

Cite

IEEE F. A. Çelik, “Study on crystallization process of SiO2 based SiO2-Li2O nano-wire glass ceramic: A molecular dynamics simulation based on SCC-DFTB calculations”, Bitlis Eren University Journal of Science and Technology, vol. 11, no. 2, pp. 87–90, 2021, doi: 10.17678/beuscitech.1018226.
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