Molecular Dynamic Simulation of Large Model of Silica Liquid
Main Article Content
Abstract
Abstract: We perform a molecular dynamics simulation to study the microstructure and dynamical properties in large silica model at liquid state. The models consisting of 19998 atoms were constructed under a wide range of pressure (0-20 GPa) and at 3500K temperature. Structural characteristics were clarified through the pair radial distribution function (PRDF), the distribution of SiOx coordination units and network structure. The result shows that these liquids consist of identical units SiO4, SiO5 and SiO6 and have common partial O―Si―O angle distribution. Furthermore, the major change in the diffusion mechanism under pressure is also considered and discussed.
Keywords: Molecular dynamics, structure, coordination units, diffusion, network structure.
References
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References
[1] Gergely Molnár, Patrick Ganster, Anne Tanguy, Physical review E 95, 043001 (2017)
[2] M. M. Smedskjaer,Frontier Mater, 1(23),1,(2014)
[3] B. Hehlen and D. R. Neuville. J Phys Chem B. 119 (10), 4093,( 2015)
[4] T. Kawasaki, H. Tanaka, J. Phys.: Condens. Matter 22, 232102 (2010).
[5] G. Calas, L. Galoisy, L. Cormier, G. Ferlat, G. Lelong,Procedia Materials Science 7, 23 (2014)
[6] J. Badro, D. M. Teter, R. T. Downs, P. Gillet, R. J. Hemley, and J.L. Barrat, Phys. Rev. B 56, 5797 (1997)
[7] C. Weigel, L. Cormier, G. Calas, L. Galoisy, D.T. Bowron, Phys. Rev. B 78, 064202 (2008)
[8] H. Jabraoui, Y.Vaills, A. Hasnaoui, M. Badawi and S. Ouaskit, J. Phys. Chem. B 120, 13193 (2016).
[9] T. K. Bechgaard eltal., J. Non-Cryst. Solids 441, 49 (2016)
[10] S. K. Baggain, D. B. Ghosh, B. B. Karki, Phys. Chem. Min. 42, 393 (2015).
[11] A. W.Cooper, P. Harrowell, and H. Fynewever, Phys. Rev. Lett 93, 135701 (2004).
[12] J.R. Allwardt, J.F. Stebbins, B.C. Schmidt, D.J. Frost, A.C. Withers, M.M. Hirschmann, Am. Mineral. 90, 1218 (2005)
[13] M. Bauchy, M. Micoulaut, Physical review B 83, 184118 (2011)
[14] H. Jabraoui, E.M. Achhal, A. Hasnaoui, J.-L. Garden,Y.Vaills, S. Ouaskit, J.Non-Cryst-Solid 448,16(2016)
[15] S.K. Lee, G.D. Cody, Y. Fei, B.O. Mysen, Chem. Geol. 229,162 (2006).
[16] I. Jackson, Phys. Earth Planet. Inter. 1, 218 (1976)
[17] B.T. Poe etal., Science 276, 1245 (1997)
[18] M. Scott Shell, G.D.Pablo , Z.P. Athanassios, Phys. Rev.E 66, 011202 (2002)
[19] D.I. Grimley, A.C. Wright, R.N. Sinclair, J. Non-Cryst. Solids 119, 49 (1990).
[20] Mozzi R L and Warren B E, J. Appl. Crystallogr. 2 164 (1969)
[21] Bauchy M, J Chem Phys. 141, 024507 (2014)
[22] T. Morishita, Phys. Rev. E 72, 021201 (2005)
[23] P.K. Hung, N.T.T. Ha, N.V. Hong, J. Non-Cryst. Solids 358, 1649 (2012)