Hostname: page-component-cd9895bd7-lnqnp Total loading time: 0 Render date: 2024-12-23T11:48:59.788Z Has data issue: false hasContentIssue false
  • English
  • Français

Computer simulation on surfaces and [001] symmetric tilt grain boundaries in Ni, Al, and Ni3Al

Published online by Cambridge University Press:  31 January 2011

S. P. Chen ,
D. J. Srolovitz  and
A. F. Voter
S. P. Chen
Affiliation:
Los Alamos National Laboratory, Los Alamos, New Mexico 87545
D. J. Srolovitz
Affiliation:
Los Alamos National Laboratory, Los Alamos, New Mexico 87545
A. F. Voter
Affiliation:
Los Alamos National Laboratory, Los Alamos, New Mexico 87545
Get access

Abstract

We have used “local volume” (embedded atom) type potentials to study the surfaces and grain boundaries of Ni, Al, and Ni3Al. The simulations show that with appropriately fit potentials, the surface and grain boundary structure can be realistically calculated. The surface rippling and relaxation show good agreement with experiments. The energies of most surfaces and grain boundaries also agree with existing data. The structural unit model for grain boundaries in Ni3Al shows the same generic units as in pure metals, but with large variations due to distortions and multiplicity. The utility of the structural unit model is thus more limited for alloys. The grain boundary energies were found to be the highest for Al-rich Ni3Al grain boundaries, and depend significantly on the local composition of the grain boundary. The cusps in the grain boundary energy as a function of misorientation angle are different for different grain boundary stoichiometries. The Ni3Al grain boundaries have approximately the same grain boundary energy and cohesive energy as that of Ni.

Type
Articles
Information
Journal of Materials Research , Volume 4 , Issue 1 , February 1989 , pp. 62 - 77
Copyright
Copyright © Materials Research Society 1989

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

1The Nature and Behavior of Grain Boundaries, edited by Hu, H. (Plenum Press, New York, 1972).CrossRefGoogle Scholar
2Grain Boundary Structure and Properties, edited by Chadwick, G. A. and Smith, D. A. (Academic Press, New York, 1976).Google Scholar
3Grain Boundary Structure and Kinetics, edited by Balluffi, R. W. (ASM, Metals Park, OH, 1980).Google Scholar
4Reed, W.T. and Shockley, W., Phys. Rev. 78, 275 (1950).CrossRefGoogle Scholar
5Kronberg, M. L. and Wilson, F. H., Trans. AIME 185, 501 (1949).Google Scholar
6Frank, F. C., Conf. Plastic Def. of Cryst. Solids (Mellon Inst., Pittsburgh, PA, 1950).Google Scholar
7Brandon, D.G., Ralph, B., Ranganathan, S., and Wald, M.S., Acta Metall. 12, 813 (1964).CrossRefGoogle Scholar
8Ranganathan, S., Acta Cryst. 21, 197 (1966).CrossRefGoogle Scholar
9Bollmann, W., Phil. Mag. 16, 363 (1967).CrossRefGoogle Scholar
10Bishop, G. H. and Chalmers, B., Scripta Metall. 2, 133 (1968).CrossRefGoogle Scholar
11Ashby, M.F., Spaepen, F., and Williams, S., Acta Metall. 26, 1647 (1978).CrossRefGoogle Scholar
12Sutton, A. P. and Vitek, V., Phil. Trans. Roy. Soc. (London) A309, 1, 37, 55 (1983).Google Scholar
13Wang, G. J. and Vitek, V., Acta Metall. 34, 951 (1986).Google Scholar
14Krakow, W., Wetzel, J.T., and Smith, D. A., Phil. Mag. AS3, 739 (1986).CrossRefGoogle Scholar
15Oh, Y. and Vitek, V., Acta Metall. 34, 1941 (1986).CrossRefGoogle Scholar
16Budai, J., Bristowe, P. D., and Sass, S. L., Acta Metall. 31, 699 (1983).CrossRefGoogle Scholar
17Voter, A. F. and Chen, S. P., Mat. Res. Soc. Symp. Proc. 82, 175 (1987).CrossRefGoogle Scholar
18Chen, S.P., Voter, A.F., and Srolovitz, D.J., Phys. Rev. Lett. 57, 1308 (1986).CrossRefGoogle Scholar
19Chen, S.P., Voter, A.F., and Srolovitz, D.J., Scripta Metall. 20, 1389 (1986).CrossRefGoogle Scholar
20Chen, S.P., Voter, A.F., and Srolovitz, D.J., Mat. Res. Soc. Symp. Proc. 82, 515 (1987).CrossRefGoogle Scholar
21Chen, S.P., Voter, A.F., and Srolovitz, D.J., Mat. Res. Soc. Symp. Proc. 81, 45 (1987).CrossRefGoogle Scholar
22Aoki, K. and Izumi, O., Trans. JIM 19, 203 (1978); C.T. Liu, C.L. White, and J. A. Horton, Acta Metall. 33, 213 (1985).CrossRefGoogle Scholar
23Daw, M.S. and Baskes, M.I., Phys. Rev. Lett. 50, 1285 (1983); Phys. Rev. B. 29, 6443 (1984).CrossRefGoogle Scholar
24Voter, A. F. (to be published).Google Scholar
25Norskov, J.K. and Lang, N. D., Phys. Rev. B 21, 2131 (1980); M.J. Stott and E. Zaremba, Phys. Rev. B 22, 1564 (1980).CrossRefGoogle Scholar
26Foiles, S.M., Baskes, M.I., and Daw, M.S., Phys. Rev. B 33, 7983 (1986).CrossRefGoogle Scholar
27Rose, J. H., Smith, J. R., Guinea, F., and Ferrante, J., Phys. Rev. B 29, 2963 (1984).CrossRefGoogle Scholar
28Kittel, C., Introduction to Solid State Physics, 5th ed. (Wiley, New York, 1976).Google Scholar
29Metal Reference Book, 5th ed., edited by Smith, C. J. (Butterworth's, London, 1976).Google Scholar
30Handbook of Chemistry and Physics, edited by Weast, R.C. (CRC, Boca Raton, FL, 1984).Google Scholar
31Simons, G. and Wang, H., Single Crystal Elastic Constants and Calculated Aggregate Properties (MIT Press, Cambridge, MA, 1977).Google Scholar
32Balluffi, R.W., J. Nucl. Materials 69, 240 (1978).CrossRefGoogle Scholar
33Koehler, J. S., in Vacancies and Interstitials in Metals, edited by Seeger, A., Schumacher, D., Shilling, W., and Diehl, J. (North Holland, Amsterdam, 1970), p. 175.Google Scholar
34Noell, J.O., Newton, M.D., Hay, P. J., Martin, R.L., and Bobrowicz, F.W., J. Chem. Phys. 73, 2360 (1980).CrossRefGoogle Scholar
35Huber, K. P. and Hertzberg, G., Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979).CrossRefGoogle Scholar
36Stassis, S., Phys. Stat. Soli. A 64, 335 (1981).Google Scholar
37Hultgren, 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, OH, 1973).Google Scholar
38Yoo, M. H., private communication; values from Ref. 33 were scaled to T = 0 K according to values in K. Ono and R. Stern, Trans. AIME 245, 171 (1969).Google Scholar
39Wang, T.-M., Shimotomai, M., and Doyama, M., J. Phys. F 14, 37 (1984).CrossRefGoogle Scholar
40Veyssiere, P., Douin, J., and Beauchamp, P., Phil. Mag. A 51, 469 (1985).CrossRefGoogle Scholar
41Pond, R. C. and Vitek, V., Proc. Roy. Soc. (London) A 357, 453 (1977).Google Scholar
42Wang, G. J., Sutton, A. P., and Vitek, V., Acta Metall. 32, 1093 (1984).CrossRefGoogle Scholar
43The Structure of Surfaces, edited by Hove, M.A. von and Tong, S. Y., Springer Series in Surface Sciences (Springer, Berlin, 1985), Vol. 2.CrossRefGoogle Scholar
44Nielsen, H. B., Anderson, J. N., Petersen, L., and Adams, D. L., J. Phys. C 14, L1113 (1982), and J. Phys. C 17, 173 (1985).CrossRefGoogle Scholar
45Noonan, J.R. and Davis, H.L., Phys. Rev. B 29, 4349 (1984).CrossRefGoogle Scholar
46Adams, D.L., Petersen, L. E., and Sorensen, C.S., J. Phys. C 18, 1753 (1985).CrossRefGoogle Scholar
47Yalisove, S.M., Graham, W. R., Adams, E.D., Copel, M., and Gustafsson, T., Surf. Sci. 171, 400 (1986).CrossRefGoogle Scholar
48Sondericker, D., Jona, F., and Marcus, P.M., Phys. Rev. B 33, 900 (1986), and Bull. Am. Phys. Soc. 31, 325 (1986).CrossRefGoogle Scholar
49Robinson, I.K., Phys. Rev. Lett. 50, 1145 (1983).CrossRefGoogle Scholar
50Hirth, J.P. and Lothe, J.,Theory of Dislocations (McGraw-Hill, New York, 1968), p. 670.Google Scholar
51Pond, R. C. and Vitek, V., Proc. Roy. Soc. (London), A 357, 453 (1977).Google Scholar
52Smith, D. A., Vitek, V., and Pond, R. C., Acta Metall. 25, 475 (1977).CrossRefGoogle Scholar
53Rosenhain, W. and Humphrey, J. C. W., J. Iron Steel Inst. 87, 219 (1913).Google Scholar
54Oh, Y. and Vitek, V., Acta Metall. 34, 1941 (1986).CrossRefGoogle Scholar
55Hasson, G. C. and Goux, C., Scripta Metall. 5, 889 (1971).CrossRefGoogle Scholar
56Gjostein, N. A. and Rhines, F. N., Acta Metall. 7, 319 (1959).CrossRefGoogle Scholar
57Murr, L. E., Interfacial Phenomena in Metals and Alloys (Addison-Wesley, Reading, MA, 1975).Google Scholar
58Griffith, A. A., Phil. Trans. Roy. Soc. A 221, 163 (1920).Google Scholar
59McMahon, C.J. and Vitek, V., Acta Metall. 27, 507 (1979).CrossRefGoogle Scholar
60Hack, J.E., Chen, S.P., and Srolovitz, D.J., Acta Metall. (to be published); Hack, J.E., Srolovitz, D.J., and Chen, S.P., Scripta Metall. 20, 1699 (1986).Google Scholar