Abstract
We present results for the static and dynamic structural properties of undercooled liquid Si, at several temperatures between 1550 K and 1100 K, obtained through orbital-free ab-initio molecular dynamics simulations. The local bond angle distributions show a modest increase in the tetrahedral order upon decreasing the temperature. We also analyze the variation of several dynamic magnitudes and transport properties with temperature, showing a tendency to sustain shear waves for some wavevectors as undercooling is deepened. We compare our orbital-free ab-initio results with the limited experimental data available, as well as with results of other ab-initio simulations.
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K. Higuchi, K. Kimura, A. Mizuno, M. Watanabe, Y. Katayama, K. Kurisbayashi, Meas. Sci. Technol. 16, 381 (2005)
K. Higuchi, K. Kimura, A. Mizuno, M. Watanabe, Y. Katayama, K. Kurisbayashi, J. Non-Cryst. Solids 353, 2997 (2007)
H. Kimura, M. Watanabe, K. Izumi, T. Hibiya, D. Holland-Moritz, T. Schenk, K.R. Bauchspiess, S. Schneider, I. Egry, K. Funakoshi, M. Hanfland, Appl. Phys. Lett. 78, 604 (2001)
T.H. Kim, G.W. Lee, B. Sieve, A.K. Gangopadhyay, R.W. Hyers, T.J. Rathz, J.R. Rogers, D.S. Robinson, K.F. Kelton, A.I. Goldman, Phys. Rev. Lett. 95, 085501 (2005)
S. Ansell, S. Krishnan, J.J. Felten, D.L. Price, J. Phys.: Condens. Matter 10, L73 (1998)
Z. Zhou, S. Mukherjee, W.-K. Rhim, J. Crystal Growth 257, 350 (2003)
S. Krishnan, L. Hennet, T. Key, B. Glorieux, M.-L. Saboungi, D.L. Price, J. Non-Cryst. Solids 353, 2975 (2007)
N. Jakse, L. Hennet, D.L. Price, S. Krishnan, T. Key, E. Artacho, B. Glorieux, A. Pasturel, M.L. Saboungi, Appl. Phys. Lett. 83, 4734 (2003)
S. Dalgic, M. Colakogullari, Adv. Mater. Res. 123, 519 (2010)
T.H. Kim, G.W. Lee, B. Sieve, A.K. Gangopadhyay, R.W. Hyers, T.J. Rathz, J.R. Rogers, D.S. Robinson, K.F. Kelton, A.I. Goldman, Phys. Rev. Lett. 95, 085501 (2005)
I. Stich, R. Car, M. Parrinello, Phys. Rev. B 44, 11092 (1991)
S. Sastry, C.A. Angel, Nat. Mater. 2, 739 (2003)
P. Beaucage, N. Mousseau, J. Phys.: Condens. Matter 17, 2269 (2005)
T. Morishita, Phys. Rev. Lett. 97, 165502 (2006)
N. Jakse, A. Pasturel, Phys. Rev. Lett. 99, 205702 (2007)
P. Ganesh, M. Widom, Phys. Rev. Lett. 102, 075701 (2009)
N. Jakse, A. Pasturel, J. Chem. Phys. 129, 104503 (2008)
N. Jakse, A. Pasturel, Phys. Rev. B 79, 144206 (2009)
D.J. Gonzalez, L.E. Gonzalez, J.M. Lopez, M.J. Stott, Phys. Rev. B 65, 184201 (2002)
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Çolakogullari, M., Dalgıç, S., González, L.E. et al. An investigation of the local structure and dynamic properties of undercooled liquid silicon using the orbital-free ab-initio molecular dynamics method. Eur. Phys. J. Spec. Top. 196, 45–52 (2011). https://doi.org/10.1140/epjst/e2011-01417-0
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DOI: https://doi.org/10.1140/epjst/e2011-01417-0