Determination of Effect of Li2O on the Structure of CaO-Al2O3-Based Slag by Molecular Dynamics Simulation and Raman Spectrum

  • Sai Wang
  • Bo Ran Jia
  • Sheng Ping HeEmail author
  • Qian Wang
Conference paper
Part of the The Minerals, Metals & Materials Series book series (MMMS)


In this study, the structural properties of the CaO-Al2O3-Li2O-based slag with varying Li2O content have been investigated via molecular dynamics simulation and Raman. The results showed the average bond lengths of Al-O remained at 1.75 Å. The addition of Li2O contributed to the decrease in the bridging oxygen proportion and the network connectivity (Qn) degree, Meanwhile, the five-fold coordinated Al was decreased when mass fraction of Li2O was increased. The results of the Raman spectrum analysis show that the proportion of the complex structural unit Q4 decreases with the increase of the Li2O content, the decrease of the degree of polymerization of the slag network (DOP) indicates that the melt structure becomes simple and consistent with the results obtained by the molecular dynamics simulation.


Molecular dynamics Microstructure Raman spectroscopy DOP 



The authors deeply appreciate the funding support from the National Natural Science Foundation of China (project no. 51874057) and the Key projects of national natural science foundation of China (project no. U1660204).


  1. 1.
    Wu T, Wang Q, Yao TH, He SP (2016) Molecular dynamics simulations of the structural properties of Al2O3-based binary systems. J Non-Cryst Solids 435:17–26CrossRefGoogle Scholar
  2. 2.
    Mirhadi B, Mehdikhani B (2011) The effect of compositional changes on the crystallisation behaviour and mechnical properties of Li2O-CaO-SiO2-Al2O3. Adv Mater Sci 11:11–21Google Scholar
  3. 3.
    Kubicki JD, Toplis MJ (2002) Molecular orbital calculations on aluminosilicate tricluster molecules: Implications for the structure of aluminosilicate glasses. Am Mineral 87:668–678CrossRefGoogle Scholar
  4. 4.
    Allwardt JR (2005) Aluminum coordination and the densification of high-pressure aluminosilicate glasses. Am Mineral 90:1218–1222CrossRefGoogle Scholar
  5. 5.
    Hirao K, Kawamura K (1994) Materials design using personal computer. Shokabo, Tokyo. 12:52–54Google Scholar
  6. 6.
    Huang XH (2013) Metallurgy principle of iron and steel. Metallurgical Industry Press, China, pp 315–316Google Scholar
  7. 7.
    Wu T, He SP, Liang Y, Wang Q (2015) Molecular dynamics simulation of the structure and properties for the CaO-SiO2 and CaO-Al2O3 systems. J Non-Cryst Solids 411:145–151CrossRefGoogle Scholar
  8. 8.
    Zhang S, Zhang X, Liu W, Lv X, Bai C, Wang L (2014) Relationship between structure and viscosity of CaO-SiO2-Al2O3-MgO-TiO2 slag. J Non-Cryst Solids 402:214–222CrossRefGoogle Scholar
  9. 9.
    Hannon AC, Vessal B, Parker JM (1992) The structure of alkali silicate glasses. J Non-Cryst Solids 150:97–102CrossRefGoogle Scholar
  10. 10.
    Licheron M, Montouillout V, Millot F, Neuville DR (2011) Raman and 27Al NMR structure investigations of aluminate glasses: (1-x)Al2O3-xMO, with M = Ca, Sr. Ba J Non-Cryst Solids 357:2796–2801CrossRefGoogle Scholar
  11. 11.
    Neuville DR, Cormier L, Massiot D (2006) Al coordination and speciation in calcium aluminosilicate glasses: effects of composition determined by 27Al MQ-MAS NMR and Raman spectroscopy. Chem Geol 229:173–185CrossRefGoogle Scholar
  12. 12.
    Zhang Z, Xie B, Zhou W, Diao J, Li HY (2016) Structural characterization of FeO–SiO2–V2O3 slags using molecular dynamics simulations and FT-IR spectroscopy. ISIJ Int 56:828–834CrossRefGoogle Scholar

Copyright information

© The Minerals, Metals & Materials Society 2019

Authors and Affiliations

  • Sai Wang
    • 1
  • Bo Ran Jia
    • 1
  • Sheng Ping He
    • 1
    Email author
  • Qian Wang
    • 1
  1. 1.College of Materials Science and EngineeringChongqing UniversityChongqingChina

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