Hostname: page-component-8448b6f56d-c4f8m Total loading time: 0 Render date: 2024-04-18T09:26:25.076Z Has data issue: false hasContentIssue false
  • English
  • Français

Accurate Interatomic Potentials for Ni, Al and Ni3Al

Published online by Cambridge University Press:  26 February 2011

Arthur F. Voter  and
Shao Ping Chen
Arthur F. Voter
Affiliation:
Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545
Shao Ping Chen
Affiliation:
Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545
Get access

Abstract

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.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 82: Symposium I – Characterization of Defects in Materials , 1986 , 175
Copyright
Copyright © Materials Research Society 1987

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

[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).Google Scholar
[2] Halichioglu, T. and Pound, G.M., Phys. Status Solidi A 30, 619 1975.Google Scholar
[3] Harrison, W.A., Pseudopotentials in the Theory of Metals (Benjamin, New York, 1966).Google Scholar
[4] Daw, M.S. and Baskes, M.I., Phys. Rev B 29, 6443 1984.CrossRefGoogle Scholar
[5] Foiles, S.M., Baskes, M.I. and Daw, M.S., Phys. Rev. 33, 7983 1986, and references therein.Google Scholar
[6] Voter, A.F., to be published.Google Scholar
[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.CrossRefGoogle Scholar
[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—CrossRefGoogle Scholar
[9] Foiles, S. M. and Daw, M. S., J. Mater. Res., in press.Google Scholar
[10] Eridon, J., Rehn, L. and Was, G., in press for publication in Nucl. Instr. Methods B, April 1987.Google Scholar
[11] Rose, J.H., Smith, J.R., Guinea, F. and Ferrante, J., Phys. Rev. B 29, 2963 1984.CrossRefGoogle Scholar
[12] Foiles, S.M., Phys. Rev. B 32, 7685 1985.CrossRefGoogle Scholar
[13] Nelder, J.A. and Mead, R., Comp. J. 7, 308 1965.CrossRefGoogle Scholar
[14] Kittel, C., Introduction to Solid State Physics, 5th ed. (Wiley, New York, 1976).Google Scholar
[15] Metal Reference Book, 5th ed., edited by Smith, C.J. (Butterworths, London, 1976).Google Scholar
[16] Handbook of Chemistry and Physics, edited by Weast, R.C. (CRC, Boca Raton, FL, 1984).Google Scholar
[17] Simons, G. and Wang, H., Single Crystal Elastic Constants and Calculated Aaeregate Properties (MIT Press, Cambridge, Massachusetts, 1977).Google Scholar
[18] Ballufi, R. W., J. Nucl. Materials 69, 240 1978.CrossRefGoogle Scholar
[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.Google Scholar
[20] Noell, J.O., Newton, M.D., Hay, P.J., Martin, R.L., and Bobrowicz, F.W., J. Chem. Phys. 73, 2360 1980.CrossRefGoogle Scholar
[21] Huber, K.P. and Hertzberg, G., Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979).CrossRefGoogle Scholar
[22] Stassis, S., Phys. Stat. Socl. A 64, 335 1981.Google Scholar
[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).Google Scholar
[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.Google Scholar
[25] Wang, T.-M., Shimotomai, M., and Doyama, M., J. Phys. F 14, 37 1984.CrossRefGoogle Scholar
[26] Veyssiere, P., Douin, J., and Beauchamp, P.. Phil. Mag. A 51, 469 1985.Google Scholar
[27] Wycisk, W. and Feller-Kniepmeier, M., J. Nuc. Mater. 69&70, 616 1978.CrossRefGoogle Scholar
[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.Google Scholar
[29] Murr, L. E., Interfacial Phenomena in Metals and Alloys (Addison Wesley, Reading, MA, 1975).Google Scholar