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Thermodynamic and structural properties of [001] twist boundaries in gold

Published online by Cambridge University Press:  31 January 2011

R. Najafabadi ,
D.J. Srolovitz  and
R. LeSar
R. Najafabadi
Affiliation:
Department of Materials Science and Engineering, University of Michigan, Ann Arbor, Michigan 48109
D.J. Srolovitz
Affiliation:
Department of Materials Science and Engineering, University of Michigan, Ann Arbor, Michigan 48109
R. LeSar
Affiliation:
Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545
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Abstract

We have employed the Local Harmonic (LH) model and the Embedded Atom Method (EAM) to examine the structural and thermodynamic properties of a series of twelve [001] twist boundaries in gold for temperatures between 0 K and 700 K. For the majority of the grain boundary misorientations, metastable structures were observed with grain boundary energies that were typically less than 0.1% larger than the stable structures. Four of the twelve grain boundaries underwent first order structural phase transitions as seen by the crossing of the free energy versus temperature curves for the competing structures. Relatively small cusps or inflections in the grain boundary free energy versus misorientation curves were observed at Σ5 (36.87°) and Σ13 (22.62°) at low temperatures, at Σ13 (22.62°) and Σ17 (28.07°) at intermediate temperatures, and at Σ5 (36.87°) and Σ17 (28.07°) at elevated temperatures. A maximum in the grain boundary entropy versus misorientation was observed at Σ17 (28.07°) for all temperatures, and local minima were observed at Σ5 (36.87°) at low temperature and in Σ13 (22.62°) at high temperature. The excess volume associated with the grain boundary shows a roughly linear dependence on grain boundary free energy at each temperature examined. The room-temperature mean-square vibrational amplitude is approximately 25% larger than that for the bulk at the (002) plane adjacent to the boundary and decays to within 2% of the bulk value by the second (002) plane from the boundary. The room-temperature mean-square vibrational amplitude is dominated by the in-plane (parallel to the grain boundary) vibrations at the (002) plane nearest the grain boundary.

Type
Articles
Information
Journal of Materials Research , Volume 6 , Issue 5 , May 1991 , pp. 999 - 1011
Copyright
Copyright © Materials Research Society 1991

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References

1 Proceedings of Interface Science and Engineering ‘87, edited by Raj, R. and Sass, S., J. Phys. (Paris) 49, C5 (1988).Google Scholar
2Budai, J., Bristowe, P. D., and Sass, S. L., Acta Metall. 31, 699 (1983).Google Scholar
3Fitzsimmons, M. R. and Sass, S. L., Acta Metall. 36, 1009 (1988); 36, 3103 (1988).Google Scholar
4Majid, I., Bristowe, P. D., and Balluffi, R. W., Phys. Rev. B 40, 2779 (1989).CrossRefGoogle Scholar
5Balluffi, R. W. and Hsieh, T. E., J. Phys. (Paris) 49, C5–337 (1988).Google Scholar
6Ciccotti, G., Guillope, M., and Pontikis, V., Phys. Rev. B 27, 5576 (1983).Google Scholar
7Deymier, P., Taiwo, A., and Kalonji, G., Acta Metall. 35, 2719 (1987).Google Scholar
8Chen, L. Q. and Kalonji, G., Philos. Mag. A 60, 525 (1989).Google Scholar
9Lutsko, J. F., Wolf, D., and Yip, S., J. Phys. (Paris) 49, C5–375 (1988).Google Scholar
10LeSar, R., Najafabadi, R., and Srolovitz, D. J., Phys. Rev. Lett. 63, 624 (1989).Google Scholar
11Sutton, A. P., Philos. Mag. A 60, 147 (1989).Google Scholar
12Sutton, A. P. and Balluffi, R. W., Acta Metall. 35, 2177 (1987).Google Scholar
13Wang, G. J. and Vitek, V., Acta Metall. 34, 951 (1986).Google Scholar
14de Hosson, J. Th. M. and Vitek, V., Philos. Mag. A 61, 305 (1990).Google Scholar
15Schwartz, D., Bristowe, P. D., and Vitek, V., Acta Metall. 36, 675 (1988).Google Scholar
16Vitek, V., J. Phys. (Paris) 49, C5–115 (1988).Google Scholar
17Chen, S. P., Srolovitz, D. J., and Voter, A. F., J. Mater. Res. 4, 62 (1989).CrossRefGoogle Scholar
18Wolf, D., Scripta Metall. 23, 1913 (1989).Google Scholar
19Pontikis, V., J. Phys. (Paris) 49, C5–327 (1988).Google Scholar
20Guillope, M., J. Phys. (Paris) 47, 1347 (1986). (1986).Google Scholar
21Foiles, S. M., Acta Metall. 37, 2815 (1989).Google Scholar
22Hoover, W. G., Ashurst, W. T., and Grover, R., J. Chem. Phys. 57, 1259 (1972).Google Scholar
23Broughton, J. Q. and Gilmer, G. H., J. Chem. Phys. 79, 5095 (1983).Google Scholar
24Frenkel, D. and Ladd, A. J. C., J. Chem. Phys. 81, 3188 (1984).Google Scholar
25Valleau, J. P. and Torrie, G. M., in Modern Theoretical Chemistry, edited by Berne, B. J. (Plenum, New York, 1976), Vol. 5.Google Scholar
26Najafabadi, R., Srolovitz, D. J., and LeSar, R., J. Mater. Res. 5, 2663 (1990).Google Scholar
27Foiles, S. M., Baskes, M. I., and Daw, M. S., Phys. Rev. B 33, 7983 (1986).Google Scholar
28Najafabadi, R., Srolovitz, D. J., and LeSar, R. A., Scripta Metall. 24, 251 (1990).Google Scholar