Free Energy Of The Concerted-exchange Mechanism For Self-diffusion In Silicon

The free energy of the concerted exchange mechanism for self-diffusion in silicon is estimated using the thermodynamic integration method and Monte Carlo (MC) simulations with an interatomic potential fitted to reproduce local-density-approximation calculations. Anharmonicity and relaxation are fully taken into account in the calculations, since the phase space is extensively explored by the MC simulations. The results indicate that the concerted exchange mechanism can have a significant contribution to the self-diffusion constant in silicon.53313101314Bar-Yam, Y., Joannopulos, J.D., (1984) Phys. Rev. Lett., 52, p. 1129(1984) Phys. Rev. B, 30, p. 2216Car, R., Kelly, P.J., Oshiyama, A., Pantelides, S.T., (1984) Phys. Rev. Lett., 52, p. 1814(1984) Phys. Rev. B, 30, p. 2260Baraff, G.A., Schlüter, M., (1984) Phys. Rev. B, 30, p. 3460Frank, W., Gösele, U., Mehrer, H., Seeger, A., (1985) Diffusion in Crystalline Solids, p. 64. , edited by G. E. Murch and A. S. Nowick Academic, Orlando, FLPandey, K.C., (1986) Phys. Rev. Lett., 57, p. 2287Frenkel, D., (1986) Molecular Dynamics of Statistical-Mechanical Systems, p. 151. , Proceedings of the International School of Physics "Enrico Fermi," Course XCVII, edited by G. Ciccotti and W. G. Hoover North-Holland, AmsterdamBar-Yam, Y., Joannopoulos, J.D., (1985) Microscopic Identification of Electronic Defects in Semiconductors, 46. , edited by N. M. Johnson, S. G. Bishop, and G. D. Watkins, MRS Symposia Proceedings Materials Research Society, PittsburghPandey, K.C., Kaxiras, E., (1991) Phys. Rev. Lett., 66, p. 915Vineyard, G.H., (1957) J. Phys. Chem. Solids, 3, p. 121Kaxiras, E., Pandey, K.C., (1993) Phys. Rev. B, 47, p. 1659Blöchl, P.E., Smargiassi, E., Car, R., Laks, D.B., Andreoni, W., Pantelides, S.T., (1993) Phys. Rev. Lett., 70, p. 2435Kirkwood, J.G., (1935) J. Chem. Phys., 3, p. 300Bennett, C.H., (1975) Diffusion in Solids, p. 74. , edited by A. S. Nowick and J. J. Burton Academic, New YorkBroughton, J.Q., Li, X.P., (1987) Phys. Rev. B, 35, p. 9120Milman, V., Payne, M.C., Heine, V., Needs, R.J., Lin, J.S., Lee, M.H., (1993) Phys. Rev. Lett., 70, p. 2928Skinner, A.J., Lill, J.V., Broughton, J.Q., (1995) Modelling Simul. Mater. Sci. Eng., 3, p. 359Kaxiras, E., Pandey, K.C., (1988) Phys. Rev. B, 38, p. 12376Franklin, W.M., (1975) Diffusion in Solids, , edited by A. S. Nowick, and J. J. Burton Academic, New YorkLeClaire, A.D., (1971) Diffusion Processes, , edited by J. N. Sherwood, A. V. Chadwick, W. M. Muir, and F. L. Swinton Gordon and Breach, LondonAntonelli, A., Bemholc, J., (1989) Phys. Rev. B, 40, p. 10643Aziz, M.J., Nygren, E., Christie, W.H., White, C.W., Turnbull, D., (1985) Impurity Diffusion and Gettering in Silicon, 36, p. 101. , edited by R. B. Fair, C. W. Pearce, and J. Washburn MRS Symposia Proceedings Materials Research Society, Pittsburg