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Accurate Interatomic Potentials for Ni, Al and Ni3Al

  • Arthur F. Voter (a1) and Shao Ping Chen (a1)


To obtain meaningful results from atomistic simulations of materials, the interatomic potentials must be capable of reproducing the thermodynamic properties of the system of interest. Pairwise potentials have known deficiencies that make them unsuitable for quantitative investigations of defective regions such as crack tips and free surfaces. Daw and Baskes [Phys. Rev. B 29, 6443 (1984)] have shown that including a local “volume” term for each atom gives the necessary many-body character without the severe computational dependence of explicit n-body potential terms. Using a similar approach, we have fit an interatomic potential to the Ni3Al alloy system. This potential can treat diatomic Ni2, diatomic Al2, fcc Ni, fcc Al and L12 Ni3Al on an equal footing. Details of the fitting procedure are presented, along with the calculation of some properties not included in the fit.



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[1] Johnson, R.A. and Wilson, W. D., in Interatomic Potentials and Simulation of Lattice Defects, edited by Gehlen, P.C., Beeler, J.R., and Jaffee, R.I. (Plenum, New York, 1971).
[2] Halichioglu, T. and Pound, G.M., Phys. Status Solidi A 30, 619 1975.
[3] Harrison, W.A., Pseudopotentials in the Theory of Metals (Benjamin, New York, 1966).
[4] Daw, M.S. and Baskes, M.I., Phys. Rev B 29, 6443 1984.
[5] Foiles, S.M., Baskes, M.I. and Daw, M.S., Phys. Rev. 33, 7983 1986, and references therein.
[6] Voter, A.F., to be published.
[7] Chen, S.P., Voter, A.F. and Srolovitz, D.J., Scripta Met. 20, 1389 1986; Proceedings of the 1986 Materials Research Society Conference, Boston, 1986, Symposium H.
[8] Chen, S.P., Voter, A.F., and Srolovitz, D.J., Phys. Rev. Lett., 57, 1308 1986; S.P. Chen, A.F. Voter and D. J.Srolovitz, these proceedings, page—
[9] Foiles, S. M. and Daw, M. S., J. Mater. Res., in press.
[10] Eridon, J., Rehn, L. and Was, G., in press for publication in Nucl. Instr. Methods B, April 1987.
[11] Rose, J.H., Smith, J.R., Guinea, F. and Ferrante, J., Phys. Rev. B 29, 2963 1984.
[12] Foiles, S.M., Phys. Rev. B 32, 7685 1985.
[13] Nelder, J.A. and Mead, R., Comp. J. 7, 308 1965.
[14] Kittel, C., Introduction to Solid State Physics, 5th ed. (Wiley, New York, 1976).
[15] Metal Reference Book, 5th ed., edited by Smith, C.J. (Butterworths, London, 1976).
[16] Handbook of Chemistry and Physics, edited by Weast, R.C. (CRC, Boca Raton, FL, 1984).
[17] Simons, G. and Wang, H., Single Crystal Elastic Constants and Calculated Aaeregate Properties (MIT Press, Cambridge, Massachusetts, 1977).
[18] Ballufi, R. W., J. Nucl. Materials 69, 240 1978.
[19] Koehler, J.S., in Vacancies and Interstitials in Metals, edited by Seeger, A., Schumacher, D., Schilling, W. and Diehl, J. (North Holland, Amsterdam, 1970), p. 175.
[20] Noell, J.O., Newton, M.D., Hay, P.J., Martin, R.L., and Bobrowicz, F.W., J. Chem. Phys. 73, 2360 1980.
[21] Huber, K.P. and Hertzberg, G., Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979).
[22] Stassis, S., Phys. Stat. Socl. A 64, 335 1981.
[23] Hultgren, R., Desai, P.D., Hawkins, D.T., Gleiser, M., and Kelley, K.K., Selected Values of the Thermodynamic Properties of Binary Alloys (ASM, Metals Park, Ohio, 1973).
[24] Yoo, M.H., privatae communication. Values from Ref. 20 were scaled to T = OK according to values in Ono, K. and Stern, R., Trans. AIME 245, 171 1969.
[25] Wang, T.-M., Shimotomai, M., and Doyama, M., J. Phys. F 14, 37 1984.
[26] Veyssiere, P., Douin, J., and Beauchamp, P.. Phil. Mag. A 51, 469 1985.
[27] Wycisk, W. and Feller-Kniepmeier, M., J. Nuc. Mater. 69&70, 616 1978.
[28] Schule, W. and Scholz, R., in Point Defects and Defect Interactions in Metals, edited by Takamura, J.-I., Doyama, M. and Kiritani, M. (University of Tokyo Press/North Holland, Amsterdam, 1982), p257.
[29] Murr, L. E., Interfacial Phenomena in Metals and Alloys (Addison Wesley, Reading, MA, 1975).

Accurate Interatomic Potentials for Ni, Al and Ni3Al

  • Arthur F. Voter (a1) and Shao Ping Chen (a1)


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