Research Article
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Molecular Dynamics Study on the Formation of Ordered Arrangement of Ba-Ba Atomic Pairs in the SiO2-Al2O3-CaO-BaO Glass-Ceramic

Year 2023, Volume: 13 Issue: 2, 159 - 169, 31.12.2023
https://doi.org/10.17678/beuscitech.1335330

Abstract

In this study, the barium–calcium aluminosilicate (BaO-CaO-Al2O3-SiO2) glass-ceramic system (BCAS) was modelled by using classical molecular dynamics (MD) simulation method based on Born–Mayer–Huggins (BMH) potential for interatomic interactions. The model system was heated to 5000 K and cooled to 300 K for obtaining a glassy structure. Then the temperature of the system was increased to 400 K, 500 K and 600 K temperatures for observing more ordered structure. For understanding of order formation, the structural development was analyzed by partial radial distribution function (PRDF). The results demonstrated that the PRDF peaks of Ba-Ba became sharper than other bond pairs with the increasing of annealing temperature. These sharp peaks at distant atomic distances represent the occurrence of ordered arrangement in Ba-Ba interactions.

Supporting Institution

Bitlis Eren University Scientific Research coordination center

Project Number

2021.13

Thanks

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

References

  • [1] S. Ghosh, A. D. Sharma, P. Kundu, S. Mahanty, and R. N. Basu, "Development and characterizations of BaO–CaO–Al2O3–SiO2 glass–ceramic sealants for intermediate temperature solid oxide fuel cell application," Journal of Non-Crystalline Solids, vol. 354, no. 34, pp. 4081-4088, 2008.
  • [2] R. Ota, N. Mishima, T. Wakasugi, and J. Fukunaga, "Nucleation of Li2O- SiO2 glass and its interpretation based on a new liquid model," Journal of Non-Crystalline Solids, vol. 219, pp. 70-74, 1997.
  • [3] B. T. Hoa et al., "Structure, Morphology and Bioactivity of Bioactive Glasses SiO2–CaO–P2O5 Doped with ZnO Synthesized by Green Synthesis," Glass Physics and Chemistry, vol. 48, no. 4, pp. 273-279, 2022.
  • [4] R. D. Rawlings, J. P. Wu, and A. R. Boccaccini, "Glass-ceramics: their production from wastes—a review," Journal of Materials Science, vol. 41, pp. 733-761, 2006.
  • [5] H. R. Fernandes et al., "Crystallization process and some properties of Li2O–SiO2 glass–ceramics doped with Al2O3 and K2O," Journal of the American Ceramic Society, vol. 91, no. 11, pp. 3698-3703, 2008.
  • [6] V. E. Pautkin, "Use of alkaline glass in micromechanical sensor structures," Glass and Ceramics, vol. 76, nos. 3-4, pp. 142-144, 2019.
  • [7] H. Chen, T. Hong, and Y. Jing, "The mechanical, vibrational and thermodynamic properties of glass-ceramic lithium thiophosphates Li4P2S6," Journal of Alloys and Compounds, vol. 819, 152950, 2020.
  • [8] T. Sugawara et al., "Na2O activity and thermodynamic mixing properties of SiO2–Na2O–CaO melt," Journal of Non-Crystalline Solids, vol. 371, pp. 58-65, 2013.
  • [9] D. Herman, T. Okupski, and W. Walkowiak, "Wear resistance glass-ceramics with a gahnite phase obtained in CaO-MgO-ZnO-Al2O3-B2O3-SiO2 system," Journal of the European Ceramic Society, vol. 31, no. 4, pp. 485-492, 2011.
  • [10] H. Masai et al., "Surface crystallization of CaO–Bi2O3–B2O3–Al2O3–TiO2 glass using IR furnace," Journal of Non-Crystalline Solids, vols. 356, nos. 52-54, pp. 2977-2979, 2010.
  • [11] C. Thieme et al., "Effect of Al2O3 on phase formation and thermal expansion of a BaO-SrO-ZnO-SiO2 glass ceramic," Ceramics International, vol. 44, no. 2, pp. 2098-2108, 2018.
  • [12] K. El-Egili, "Infrared studies of Na2O–B2O3–SiO2 and Al2O3–Na2O–B2O3–SiO2 glasses," Physica B: Condensed Matter, vol. 325, pp. 340-348, 2003.
  • [13] W. Zheng et al., "Effect of complex nucleation agents on preparation and crystallization of CaO-MgO-Al2O3-SiO2 glass-ceramics for float process," Journal of Non-Crystalline Solids, vol. 450, pp. 6-11, 2016.
  • [14] Q. C. Yu et al., "Effect of Fe2O3 on non-isothermal crystallization of CaO–MgO–Al2O3–SiO2 glass," Transactions of Nonferrous Metals Society of China, vol. 25, no. 7, pp. 2279-2284, 2015
  • [15] R. G. Duan, K. M. Liang, and S. R. Gu, "Effect of changing TiO2 content on structure and crystallization of CaO-Al2O3-SiO2 system glasses," Journal of the European Ceramic Society, vol. 18, no. 12, pp. 1729-1735, 1998.
  • [16] C. Başaran et al., "The crystallization kinetics of the MgO–Al2O3–SiO2–TiO2 glass ceramics system produced from industrial waste," Journal of Thermal Analysis and Calorimetry, vol. 125, pp. 695-701, 2016.
  • [17] S. C. Von Clausbruch et al., "The effect of P2O5 on the crystallization and microstructure of glass-ceramics in the SiO2–Li2O–K2O–ZnO–P2O5 system," Journal of Non-Crystalline Solids, vol. 263, pp. 388-394, 2000.
  • [18] J. Partyka, "Effect of BaO ratio on the structure of glass–ceramic composite materials from the SiO2–Al2O3–Na2O–K2O–CaO system," Ceramics International, vol. 41, no. 8, pp. 9337-9343, 2015.
  • [19] E. Tkalcec, S. Kurajica, and H. Ivankovic, "Crystallization behavior and microstructure of powdered and bulk ZnO–Al2O3–SiO2 glass-ceramics," Journal of Non-Crystalline Solids, vol. 351, nos. 2, pp. 149-157, 2005.
  • [20] Z. E. Biskri et al., "Computational study of structural, elastic and electronic properties of lithium disilicate (Li2Si2O5) glass-ceramic," Journal of the Mechanical Behavior of Biomedical Materials, vol. 32, pp. 345-350, 2014.
  • [21] J. Kang et al., "Crystallization behavior and properties of CaO-MgO-Al2O3-SiO2 glass-ceramics synthesized from granite wastes," Journal of Non-Crystalline Solids, vol. 457, pp. 111-115, 2017.
  • [22] W. Zheng et al., "CaO–MgO–Al2O3–SiO2 glass-ceramics from lithium porcelain clay tailings for new building materials," Journal of Non-Crystalline Solids, vol. 409, pp. 27-33, 2015.
  • [23] X. Guo et al., "Crystallization and microstructure of CaO–MgO–Al2O3–SiO2 glass–ceramics containing complex nucleation agents," Journal of Non-Crystalline Solids, vol. 405, pp. 63-67, 2014.
  • [24] N. Lahl et al., "Crystallisation kinetics in AO-Al2O3-SiO2-B2O3 glasses (A= Ba, Ca, Mg)," Journal of Materials Science, vol. 35, pp. 3089-3096, 2000.
  • [25] Z. Yang et al., "Effect of CaO/SiO2 ratio on the preparation and crystallization of glass-ceramics from copper slag," Ceramics International, vol. 40, no. 5, pp. 7297-7305, 2014.
  • [26] N. P. Bansal and E. A. Gamble, "Crystallization kinetics of a solid oxide fuel cell seal glass by differential thermal analysis," Journal of Power Sources, vol. 147, nos. 1-2, pp. 107-115, 2005.
  • [27] B. Deng et al., "Molecular dynamics simulations on fracture toughness of Al2O3-SiO2 glass-ceramics," Scripta Materialia, vol. 162, pp. 277-280, 2019.
  • [28] M. Celtek, S. Sengul, and U. Domekeli, "Glass formation and structural properties of Zr50Cu50-xAlx bulk metallic glasses investigated by molecular dynamics simulations," Intermetallics, vol. 84, pp. 62-73, 2017.
  • [29] S. Sengul, M. Celtek, and U. Domekeli, "Molecular dynamics simulations of glass formation and atomic structures in Zr60Cu20Fe20 ternary bulk metallic alloy," Vacuum, vol. 136, pp. 20-27, 2017.
  • [30] F. A. Celik and E. T. Korkmaz, "Molecular dynamic investigation of the effect of atomic polyhedrons on crystallization mechanism for Cu-based Cu-Pd and Cu-Pt alloys," Journal of Molecular Liquids, vol. 314, 113636, 2020.
  • [31] F. A. Celik, A. K. Yildiz, and S. Ozgen, "A molecular dynamics study to investigate the local atomic arrangements during martensitic phase transformations," Molecular Simulation, vol. 37, no. 05, pp. 421-429, 2011.
  • [32] S. Kazanc, F. A. Celik, and S. Ozgen, "The investigation of solid–solid phase transformation at CuAlNi alloy using molecular dynamics simulation," Journal of Physics and Chemistry of Solids, vol. 74, no. 12, pp. 1836-1841, 2013.
  • [33] Z. Piao et al., "Effect of BaO on the viscosity and structure of fluorine-free calcium silicate-based mold flux," Journal of Non-Crystalline Solids, vol. 542, 120111, 2020.
  • [34] SCIGRESS, Fujitsu Limited., Tokyo, Japan, 2021.
  • [35] D. K. Belashchenko, "Computer simulation of the structure and properties of non-crystalline oxides," Russian Chemical Reviews, vol. 66, no. 9, pp. 733, 1997.
  • [36] J. Kieffer and C. A. Angell, "Structural incompatibilities and liquid–liquid phase separation in molten binary silicates: A computer simulation," The Journal of Chemical Physics, vol. 90, no. 9, pp. 4982-4991, 1989.
  • [37] K. Hirao and K. Kawamura, Materials Design Using Personal Computer, Shokabo, Tokyo, 1994, p. 52.
  • [38] S. Nosé, "A unified formulation of the constant temperature molecular dynamics methods," The Journal of Chemical Physics, vol. 81, no. 1, pp. 511-519, 1984.
  • [39] X. Li et al., "Tension-compression asymmetry of grain-boundary sliding: A molecular dynamics study," Materials Letters, vol. 325, 132822, 2022.
  • [40] C. Li et al., "The concealed solid-solid structural phase transition of Fe70Ni10Cr20 under high pressure," Materials Today Communications, vol. 33, 104499, 2022.
  • [41] S. Özgen and E. Duruk, "Molecular dynamics simulation of solidification kinetics of aluminium using Sutton–Chen version of EAM," Materials Letters, vol. 58, no. 6, pp. 1071-1075, 2004.
Year 2023, Volume: 13 Issue: 2, 159 - 169, 31.12.2023
https://doi.org/10.17678/beuscitech.1335330

Abstract

Project Number

2021.13

References

  • [1] S. Ghosh, A. D. Sharma, P. Kundu, S. Mahanty, and R. N. Basu, "Development and characterizations of BaO–CaO–Al2O3–SiO2 glass–ceramic sealants for intermediate temperature solid oxide fuel cell application," Journal of Non-Crystalline Solids, vol. 354, no. 34, pp. 4081-4088, 2008.
  • [2] R. Ota, N. Mishima, T. Wakasugi, and J. Fukunaga, "Nucleation of Li2O- SiO2 glass and its interpretation based on a new liquid model," Journal of Non-Crystalline Solids, vol. 219, pp. 70-74, 1997.
  • [3] B. T. Hoa et al., "Structure, Morphology and Bioactivity of Bioactive Glasses SiO2–CaO–P2O5 Doped with ZnO Synthesized by Green Synthesis," Glass Physics and Chemistry, vol. 48, no. 4, pp. 273-279, 2022.
  • [4] R. D. Rawlings, J. P. Wu, and A. R. Boccaccini, "Glass-ceramics: their production from wastes—a review," Journal of Materials Science, vol. 41, pp. 733-761, 2006.
  • [5] H. R. Fernandes et al., "Crystallization process and some properties of Li2O–SiO2 glass–ceramics doped with Al2O3 and K2O," Journal of the American Ceramic Society, vol. 91, no. 11, pp. 3698-3703, 2008.
  • [6] V. E. Pautkin, "Use of alkaline glass in micromechanical sensor structures," Glass and Ceramics, vol. 76, nos. 3-4, pp. 142-144, 2019.
  • [7] H. Chen, T. Hong, and Y. Jing, "The mechanical, vibrational and thermodynamic properties of glass-ceramic lithium thiophosphates Li4P2S6," Journal of Alloys and Compounds, vol. 819, 152950, 2020.
  • [8] T. Sugawara et al., "Na2O activity and thermodynamic mixing properties of SiO2–Na2O–CaO melt," Journal of Non-Crystalline Solids, vol. 371, pp. 58-65, 2013.
  • [9] D. Herman, T. Okupski, and W. Walkowiak, "Wear resistance glass-ceramics with a gahnite phase obtained in CaO-MgO-ZnO-Al2O3-B2O3-SiO2 system," Journal of the European Ceramic Society, vol. 31, no. 4, pp. 485-492, 2011.
  • [10] H. Masai et al., "Surface crystallization of CaO–Bi2O3–B2O3–Al2O3–TiO2 glass using IR furnace," Journal of Non-Crystalline Solids, vols. 356, nos. 52-54, pp. 2977-2979, 2010.
  • [11] C. Thieme et al., "Effect of Al2O3 on phase formation and thermal expansion of a BaO-SrO-ZnO-SiO2 glass ceramic," Ceramics International, vol. 44, no. 2, pp. 2098-2108, 2018.
  • [12] K. El-Egili, "Infrared studies of Na2O–B2O3–SiO2 and Al2O3–Na2O–B2O3–SiO2 glasses," Physica B: Condensed Matter, vol. 325, pp. 340-348, 2003.
  • [13] W. Zheng et al., "Effect of complex nucleation agents on preparation and crystallization of CaO-MgO-Al2O3-SiO2 glass-ceramics for float process," Journal of Non-Crystalline Solids, vol. 450, pp. 6-11, 2016.
  • [14] Q. C. Yu et al., "Effect of Fe2O3 on non-isothermal crystallization of CaO–MgO–Al2O3–SiO2 glass," Transactions of Nonferrous Metals Society of China, vol. 25, no. 7, pp. 2279-2284, 2015
  • [15] R. G. Duan, K. M. Liang, and S. R. Gu, "Effect of changing TiO2 content on structure and crystallization of CaO-Al2O3-SiO2 system glasses," Journal of the European Ceramic Society, vol. 18, no. 12, pp. 1729-1735, 1998.
  • [16] C. Başaran et al., "The crystallization kinetics of the MgO–Al2O3–SiO2–TiO2 glass ceramics system produced from industrial waste," Journal of Thermal Analysis and Calorimetry, vol. 125, pp. 695-701, 2016.
  • [17] S. C. Von Clausbruch et al., "The effect of P2O5 on the crystallization and microstructure of glass-ceramics in the SiO2–Li2O–K2O–ZnO–P2O5 system," Journal of Non-Crystalline Solids, vol. 263, pp. 388-394, 2000.
  • [18] J. Partyka, "Effect of BaO ratio on the structure of glass–ceramic composite materials from the SiO2–Al2O3–Na2O–K2O–CaO system," Ceramics International, vol. 41, no. 8, pp. 9337-9343, 2015.
  • [19] E. Tkalcec, S. Kurajica, and H. Ivankovic, "Crystallization behavior and microstructure of powdered and bulk ZnO–Al2O3–SiO2 glass-ceramics," Journal of Non-Crystalline Solids, vol. 351, nos. 2, pp. 149-157, 2005.
  • [20] Z. E. Biskri et al., "Computational study of structural, elastic and electronic properties of lithium disilicate (Li2Si2O5) glass-ceramic," Journal of the Mechanical Behavior of Biomedical Materials, vol. 32, pp. 345-350, 2014.
  • [21] J. Kang et al., "Crystallization behavior and properties of CaO-MgO-Al2O3-SiO2 glass-ceramics synthesized from granite wastes," Journal of Non-Crystalline Solids, vol. 457, pp. 111-115, 2017.
  • [22] W. Zheng et al., "CaO–MgO–Al2O3–SiO2 glass-ceramics from lithium porcelain clay tailings for new building materials," Journal of Non-Crystalline Solids, vol. 409, pp. 27-33, 2015.
  • [23] X. Guo et al., "Crystallization and microstructure of CaO–MgO–Al2O3–SiO2 glass–ceramics containing complex nucleation agents," Journal of Non-Crystalline Solids, vol. 405, pp. 63-67, 2014.
  • [24] N. Lahl et al., "Crystallisation kinetics in AO-Al2O3-SiO2-B2O3 glasses (A= Ba, Ca, Mg)," Journal of Materials Science, vol. 35, pp. 3089-3096, 2000.
  • [25] Z. Yang et al., "Effect of CaO/SiO2 ratio on the preparation and crystallization of glass-ceramics from copper slag," Ceramics International, vol. 40, no. 5, pp. 7297-7305, 2014.
  • [26] N. P. Bansal and E. A. Gamble, "Crystallization kinetics of a solid oxide fuel cell seal glass by differential thermal analysis," Journal of Power Sources, vol. 147, nos. 1-2, pp. 107-115, 2005.
  • [27] B. Deng et al., "Molecular dynamics simulations on fracture toughness of Al2O3-SiO2 glass-ceramics," Scripta Materialia, vol. 162, pp. 277-280, 2019.
  • [28] M. Celtek, S. Sengul, and U. Domekeli, "Glass formation and structural properties of Zr50Cu50-xAlx bulk metallic glasses investigated by molecular dynamics simulations," Intermetallics, vol. 84, pp. 62-73, 2017.
  • [29] S. Sengul, M. Celtek, and U. Domekeli, "Molecular dynamics simulations of glass formation and atomic structures in Zr60Cu20Fe20 ternary bulk metallic alloy," Vacuum, vol. 136, pp. 20-27, 2017.
  • [30] F. A. Celik and E. T. Korkmaz, "Molecular dynamic investigation of the effect of atomic polyhedrons on crystallization mechanism for Cu-based Cu-Pd and Cu-Pt alloys," Journal of Molecular Liquids, vol. 314, 113636, 2020.
  • [31] F. A. Celik, A. K. Yildiz, and S. Ozgen, "A molecular dynamics study to investigate the local atomic arrangements during martensitic phase transformations," Molecular Simulation, vol. 37, no. 05, pp. 421-429, 2011.
  • [32] S. Kazanc, F. A. Celik, and S. Ozgen, "The investigation of solid–solid phase transformation at CuAlNi alloy using molecular dynamics simulation," Journal of Physics and Chemistry of Solids, vol. 74, no. 12, pp. 1836-1841, 2013.
  • [33] Z. Piao et al., "Effect of BaO on the viscosity and structure of fluorine-free calcium silicate-based mold flux," Journal of Non-Crystalline Solids, vol. 542, 120111, 2020.
  • [34] SCIGRESS, Fujitsu Limited., Tokyo, Japan, 2021.
  • [35] D. K. Belashchenko, "Computer simulation of the structure and properties of non-crystalline oxides," Russian Chemical Reviews, vol. 66, no. 9, pp. 733, 1997.
  • [36] J. Kieffer and C. A. Angell, "Structural incompatibilities and liquid–liquid phase separation in molten binary silicates: A computer simulation," The Journal of Chemical Physics, vol. 90, no. 9, pp. 4982-4991, 1989.
  • [37] K. Hirao and K. Kawamura, Materials Design Using Personal Computer, Shokabo, Tokyo, 1994, p. 52.
  • [38] S. Nosé, "A unified formulation of the constant temperature molecular dynamics methods," The Journal of Chemical Physics, vol. 81, no. 1, pp. 511-519, 1984.
  • [39] X. Li et al., "Tension-compression asymmetry of grain-boundary sliding: A molecular dynamics study," Materials Letters, vol. 325, 132822, 2022.
  • [40] C. Li et al., "The concealed solid-solid structural phase transition of Fe70Ni10Cr20 under high pressure," Materials Today Communications, vol. 33, 104499, 2022.
  • [41] S. Özgen and E. Duruk, "Molecular dynamics simulation of solidification kinetics of aluminium using Sutton–Chen version of EAM," Materials Letters, vol. 58, no. 6, pp. 1071-1075, 2004.
There are 41 citations in total.

Details

Primary Language English
Subjects Condensed Matter Modelling and Density Functional Theory
Journal Section Research Article
Authors

Fatih Ahmet Çelik 0000-0001-7860-5550

Project Number 2021.13
Publication Date December 31, 2023
Submission Date July 31, 2023
Published in Issue Year 2023 Volume: 13 Issue: 2

Cite

IEEE F. A. Çelik, “Molecular Dynamics Study on the Formation of Ordered Arrangement of Ba-Ba Atomic Pairs in the SiO2-Al2O3-CaO-BaO Glass-Ceramic”, Bitlis Eren University Journal of Science and Technology, vol. 13, no. 2, pp. 159–169, 2023, doi: 10.17678/beuscitech.1335330.