Vacancy-Formation Thermodynamics in Aluminium and Nickel: a Computational Study

Abstract:

• Periodical: Defect and Diffusion Forum (Volumes 224-225)
• Pages: 59-74
• DOI: https://doi.org/10.4028/www.scientific.net/DDF.224-225.59
• Online since: December 2003
• Authors: M. De Koning, S. Ramos de Debiaggi, A.M. Monti
• Keywords: Anharmonic Effects, Free Energy, Point Defect, Reversible Work, Thermodynamic Integration

References

[1] R. O. Simmons and R.W. Balluffi, Phys. Rev. 117, 52 (1960).

[2] T.S. Lundy, and J.F. Murdock, J. Appl. Phys. 33, 1671 (1962).

[3] F.Y. Fradin, and T.J. Rowland, Appl. Phys. Lett. 11, 207 (1967).

[4] T.E. Volin, and R.W. Balluffi, phys. stat. sol. 25, 163 (1968).

[5] H. Bakker, phys. stat. sol. 28, 569 (1968).

[6] A. Seeger, and H. Mehrer, in Vacancies and Interstitials in Metals, Eds. A. Seeger, D. Shumacher, W. Schilling, and J. Diehl, North-Holland, p.1 (1970).

[7] M.J. Fluss, S. Berko, B. Chakraborty, K.R. Hoffmann, P. Lippel, and R.W. Siegel, J. Phys. F. 14, 2831 (1984).

[8] M. Beyeler, and Y. Adda, J. Physique 29, 345 (1986). [9] S. Dais, R. Messer, and A. Seeger, Materials Science Forum 15-18, 419 (1987).

[10] Th. Hehenkamp, J. Phys. Chem. Solids 55, 907 (1994).

[11] A. Khellaf, A. Seeger and R.M. Emrick, Materials Transactions 43, 186 (2002).

[12] N.L. Peterson, Commun. Solid State Phys. 8, 107 (1978).

[13] H.M. Gilder, and D. Lazarus, Phys. Rev. B 11, 4916 (1975).

[14] J.N. Mundy, phys. stat. sol.(b) 144, 233 (1987).

[15] K. Carling, G. Wahnström, Th.R. Mattsson, A. E. Mattson, N. Sandberg, and G. Grimvall, Phys. Rev. Lett. 85, 3862 (2000).

DOI: 10.1103/physrevlett.85.3862

[16] N. Sandberg and G. Grimvall, Phys. Rev. B 63, 184109 (2001).

[17] K.M. Carling , G. Wahnström, T. R. Mattsson, N. Sandberg, and G. Grimvall, Phys. Rev. B 67, 054101 (2003).

[18] D. Frenkel and B. Smit in Understanding Molecular Simulation, Academic Press, San Diego (1996).

[19] R. Lesar, R. Najafabadi, and D. J. Srolovitz, Phys. Rev. Lett. 63, 624 (1989).

[20] L. Zhao, R. Najafabadi, and D.J. Srolovitz, Model. Simul. Mater. Sci. Enging. 1, 539 (1993).

[21] A. M. Monti, phys. stat. sol. (b) 184, 81 (1994).

[22] A. Da Fano, and G. Jacucci, Phys. Rev. Lett. 39, 950 (1977).

[23] G. De Lorenzi, and F. Ercolessi, Europhys. Lett. 20 (4), 349 (1992).

[24] M. García Ortega, S.B. Ramos de Debiaggi, and A.M. Monti, phys. stat. sol. (b), 234, 506 (2002).

[25] K. Nordlund and R.S. Averback, Defect and Diffusion Forum, 188-190, 59 (2001).

[26] A.A. Maradudin, E.W. Montrol, G.H. Weiss, and I.P. Ipatova, Theory of Lattice Dynamics in the Harmonic Approximation, 2nd ed. (Academic Press, New York, 1971).

[27] S. M. Foiles, Phys. Rev B 49, 14930 (1994).

[28] D. Frenkel and A.J.C. Ladd, J. Chem. Phys., 81, 3188 (1984).

[29] W.P. Reinhardt, M.A. Miller and L.M Amon, Acc. Chem. Res. 34, 607 (2001).

[30] M. de Koning, W. Cai, A. Antonelli, and S. Yip, Comp. Sci. Eng. 1, p.88 (2000). [31] F. Ercolessi and J.B. Adams, Europhysics Lett. 26, 533 (1994).

[32] A.F. Voter, and S.P. Chen, Mater. Res. Soc. Symp. Proc. 82, 175 (1989).

[33] M.W. Finnis and J.E. Sinclair, Phil. Mag.A 50, 45 (1984).

[34] G.J. Martyna, D.J. Tobias, M. Klein, J. Chem. Phys. 101, 4177 (1994).

[35] M.de Koning, A. Antonelli, and S. Yip, Phys. Rev. Lett. 83, 3973 (1999).

[36] M.de Koning, A. Antonelli, and S. Yip, J. Chem. Phys. 115, 11025 (2001).

[37] G.J. Martyna, M.L. Klein, M. Tuckerman, J. Chem. Phys. 87, 2635 (1992).

[38] S. Takeuchi and E. Kuramoto, Philos. Mag. 30, 319 (1974).

[39] R.A. Johnson, Phys. Rev. 145, 423 (1966).

[40] P. Erhart, P. Jung., H. Schult, and H. Ullmaier, in Atomic Defects in Metals , edited by H. Ullmaier, Landolt-Börnstein, New Series, Group III, Vol. 25 (Springer-Verlag, Berlin, Heidelberg, 1991).

DOI: 10.1007/b37800