Abstract
We report molecular dynamic (MD) simulations of a silica and germania liquid. We show for the first time that the liquid models constructed of the BKS and Ocffner-Elliott potential are composed of D4, D5 and D6 domains. These domains of different liquids (identical chemical composition but different density) are structurally identical. The liquid densification occurs gradually with variation in the volume of the D4, D5 and D6 domains. The void radius distributions (VRD) have been computed and they are well fitted to a Gaussian form. Both the average void radii and width of the VRD decrease with pressure. The diffusivity of Si/Ge or O depends linearly on the fraction of TOx (x = 4, 5 and 6; T is Ge or Si). The diffusion anomaly results from the very high mobility of silicon in the D5 domain compared to domains D4 and D6.
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References
J. Kestin, H.E. Khalifa, H. Sookiazian, W.A. Wakeham, Ber. Bunsenges. Phys. Chem. 82, 180 (1978)
T. Morishita, Phys. Rev. E 72, 021201 (2005)
B.T. Poe et al., Science 276, 1245 (1997)
I. Kushiro, J. Geophys. Res. 81, 6347 (1976)
L.V. Woodcock, C.A. Angell, P.A. Cheeseman, J. Chem. Phys. 65, 1565 (1976)
C.A. Angell, P.A. Cheeseman, S. Tamaddon, Science 218, 885 (1982)
J.R. Rustad, D.A. Yuen, F.J. Spera, Phys. Rev. A 42, 2081 (1990)
B. Guillot, N. Sator, Geochimica et Cosmochimica Acta 71, 4538 (2007)
B. Guillot, N. Sator, Geochimica et Cosmochimica Acta 71, 1249 (2007)
J.R. Rustad, D.A. Yuen, Phys. Rev. 42, 2081 (1990)
J.R. Errington, P.G. Debenedetti, Nature 409, 318 (2001)
M.S. Shell, P.G. Debenedetti, A.Z. Panagiotopoulos, Phys. Rev. E 66, 011202 (2002)
P.K. Hung, N.V. Hong, L.T. Vinh, J. Phys.: Condens. Matter 19, 466103 (2007)
X. Yuan, A.N. Cormack, J. Non-Cryst. Solids 283, 69 (2001)
G. Gutierrez et al., Phys. Rev. E 61, 2723 (2000)
G. Gutierrez, J. Rogan, Phys. Rev. E 69, 031201 (2004)
G. Malavasi, M. Cristina Menziani, A. Pedone, U. Segre, J. Non-Cryst. Sol. 352, 285 (2006)
S.L. Chan, S.R. Elliott, Phys. Rev. B 43, 4423 (1991)
P.K. Hung, L.T. Vinh, D.M. Nghiep, J. Non-Cryst. Solids 353, 2163 (2007)
Vo Van Hoang, Nguyen Huynh Tuan Anh, Hoang Zung, Physica B 390, 17 (2007)
A. Trave et al., Phys. Rev. Lett. 89, 245504 (2002)
O. Ohtaka et al., Phys. Rev. Lett. 92, 155506 (2004)
S. Sugai, A. Onodera, Phys. Rev. Lett. 77, 4210 (1996)
C.E. Stone et al., J. Non-Cryst. Solids 293–295, 769 (2001)
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Hung, P., Hong, N. Simulation study of polymorphism and diffusion anomaly for SiO2 and GeO2 liquid. Eur. Phys. J. B 71, 105–110 (2009). https://doi.org/10.1140/epjb/e2009-00276-2
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DOI: https://doi.org/10.1140/epjb/e2009-00276-2