Abstract
The universal form of embedding function suggested by Banerjea and Smith together with a pair-potential of the Morse form are used to obtain embedded atom method (EAM) potentials for fcc metals: Cu, Ag, Au, Ni, Pd, and Pt. The potential parameters are determined by fitting to the Cauchy pressure (C12 − C44)/2, shear constant GV = (C11 − C12 + 3C44)/5, and C44, the cohesive energy and the vacancy formation energy. The obtained parameters are utilized to calculate the unrelaxed divacancy binding energy and the unrelaxed surface energies of three low-index planes. The calculated quantities are in reasonable agreement with the experimental values except perhaps the divacancy energy in a few cases. In a further application, lattice dynamics of these metals are discussed using the present EAM potentials. On comparison with experimental phonons, the agreement is good for Cu, Ag, and Ni, while in the other three metals, Au, Pd, and Pt, the agreement is not so good. The phonon spectra are in reasonable agreement with the earlier calculations. The frequency spectrum and the mean square displacement of an atom in Cu are in agreement with the experiment and other calculated results.
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References
R. A. Johnson and W.D. Wilson, Interatomic Potentials and Simulation of Lattice Defects, edited by P. C. Gehlen, J. R. Beeler, and R. I. Jaffee (Plenum, New York, 1971).
R. A. Johnson, J. Phys. F. 3, 295 (1973).
M. I. Baskes and C. F. Melius, Phys. Rev. B 20, 3197 (1979).
J. K. Norskov and N.D. Lang, Phys. Rev. B 21, 2131 (1980).
M.J. Stott and E. Zaremba, Phys. Rev. B 22, 1564 (1980).
M.S. Daw and M. I. Baskes, Phys. Rev. Lett. 50, 1285 (1983).
M.S. Daw and M.I. Baskes, Phys. Rev. B 29, 6443 (1984).
M.S. Daw, Phys. Rev. B 39, 7441 (1989), and references contained therein.
R.G. Hoagland, M.S. Daw, S. M. Foiles, and M.I. Baskes, J. Mater. Res. 5, 313 (1990).
M. W. Finnis and J. E. Sinclair, Philos. Mag. A 50, 45 (1984).
S.M. Foiles, M. I. Baskes, and M. S. Daw, Phys. Rev. B 33, 7983 (1986).
R.A. Johnson, Phys. Rev. B 37, 3924 (1988).
D.J. Oh and R. A. Johnson, J. Mater. Res. 3, 471 (1988).
J. H. Rose, J. R. Smith, F. Guinea, and J. Ferrante, Phys. Rev. B 29, 2963 (1984).
J. Mei, J.W. Davenport, and G. W. Fernando, Phys. Rev. B 43, 4653 (1990).
K.W. Jacobson, J. K. Norskov, and M. J. Puska, Phys. Rev. B 35, 7423 (1987).
M.J. Puska, R.M. Nieminen, and M. Manninen, Phys. Rev. B 24, 3037 (1981).
A. Banerjea and J.R. Smith, Phys. Rev. B 37, 6632 (1988).
R.A. Johnson and D. J. Oh, J. Mater. Res. 4, 1195 (1989).
S.M. Foiles, Phys. Rev. B 32, 3409 (1986).
D.J. Oh and R. A. Johnson, Atomistic Simulation of Materials, edited by V. Vitek and D. Srolovitz (Plenum, New York, 1989), p. 233.
M.I. Baskes, Phys. Rev. B 46, 2727 (1992).
E. Clementi and C. Roetti, At. Data Nucl. Data Tables 14, 177 (1974);
A.D. McLean and R. S. McLean, At. Data Nucl. Data Tables 26, 197 (1981).
G. Simmons and H. Wang, Single Crystal Elastic Constants and Calculated Aggregate Properties (Hand Book, Cambridge, MA, 1971).
R. W. Bulluffi, J. Nucl. Mater. 69/70, 240 (1978).
R. W. Siegel, J. Nucl. Mater. 69/70, 117 (1978).
W. Wycisk and M. Feller-Kniepmeier, J. Nucl. Mater. 69/70, 616 (1978).
Y. A. Kraftmakher and P. G. Strelkov, in Vacancies and Interstitials in Metals, edited by A. Seeger, D. Schmacher, W. Schilling, and J. Diehl (North-Holland, Amsterdam), p. 59.
R. Pasianot, D. Farkas, and E. J. Savino, Phys. Rev. B 43, 6952 (1991).
J. B. Adams, S.M. Foiles, and W. G. Wolfer, J. Mater. Res. 4, 102 (1989).
S.M. Foiles, Phys. Rev. B 32, 7685 (1985).
A. F. Voter and S. P. Chen, in Characterization of Defects in Materials, edited by R. W. Siegel, J. R. Weertman, and R. Sinclair (Mater. Res. Soc. Symp. Proc. 82, Pittsburgh, PA, 1987), p. 175.
F. Ecolessi, E. Tossati, and M. Perrinello, Phys. Rev. Lett. 57, 719 (1986).
R.A. Johnson, Phys. Rev. B 41, 9717 (1990).
S.M. Foiles and J. B. Adams, Phys. Rev. B 40, 5909 (1989), and references therein.
U. Klemradt, B. Drittler, T. Hoshino, R. Zeller, and P. H. Dederichs, Phys. Rev. B 43, 9487 (1991).
R.M. Nicklow, G. Gilat, H. J. Smith, Raubenheimer, and M.K. Wilkinson, Phys. Rev. 164, 922 (1967).
W. A. Kamitakahara and B.N. Brockhouse, Phys. Lett. 29A, 639 (1969).
J. W. Lynn, H. G. Smith, and R.M. Nicklow, Phys. Rev. B 8, 3493 (1973).
R.J. Birgeneau, J. Cordes, G. Dolling, and A. B.D. Woods, Phys. Rev. 136, A1359 (1964).
A.P. Miller and B.N. Brockhouse, Can J. Phys. 49, 704 (1971).
D.H. Dutton and B. N. Brockhouse, Can. J. Phys. 50, 2915 (1972).
M. I. Baskes, J.S. Nelson, and A. F. Wright, Phys. Rev. B 40, 6085 (1989);
M. I. Baskes, Phys. Rev. B 46, 2727 (1992).
M.S. Daw and R.D. Hatcher, Solid State Commun. 56, 697 (1985).
J. S. Nelson, E. C. Sowa, and M. S. Daw, Phys. Rev. Lett. 61, 1977 (1988).
R. Rebonato and J.Q. Broughton, Philos. Mag. Lett. 55, 225 (1987).
J. Eridon, Atomistic Simulation of Materials: Beyond Pair Potentials, edited by V. Vitek and D. J. Srolovitz (Plenum, New York, 1989), p. 211;
J. Eridon and S. Rao, Philos. Mag. 59, 31 (1989).
C.J. Martin and D. A. O’Connor, Phys. Rev. B 8, 3493 (1977).
Metals Reference Book, edited by C. J. Smith (Butterworth, London, 1976), 5th ed., p. 186, as quoted in Ref. 22.
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Pohlong, S.S., Ram, P.N. Analytic embedded atom method potentials for face-centered cubic metals. Journal of Materials Research 13, 1919–1927 (1998). https://doi.org/10.1557/JMR.1998.0271
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DOI: https://doi.org/10.1557/JMR.1998.0271