Artículos de revistas
Nonphysical Thermodynamical Phases In L12 Intermetallic Alloys From Semiempirical Tight-binding Potentials
Registro en:
Computational Materials Science. , v. 42, n. 1, p. 68 - 73, 2008.
9270256
10.1016/j.commatsci.2007.06.009
2-s2.0-39149140721
Autor
Michelon M.F.
Antonelli A.
Institución
Resumen
We have calculated energies of antiphase boundaries (APB) and stacking faults for the face-centered cubic L12 structured Ni3Al, Cu3Au, and Au3Cu compounds. The calculations were performed using widely employed semiempirical potentials, which are derived from the second-moment approximation of a tight-binding model, and adopting different parameterizations for these potentials found in the literature. Our calculations show that the energies of all the APB's on the (0 0 1) plane are lower than that of the L12 ordered alloy. In addition, we performed metropolis Monte Carlo simulations allowing the interchange of atoms and verified that the system chooses spurious low energy APB configurations. These results indicate that the thermodynamically stable phase obtained using these potentials is not the experimentally verified L12 phase at low temperatures. This is a relevant result because in all situations where ordering is allowed to change, the physical description using these potentials is expected to fail. © 2007 Elsevier B.V. All rights reserved. 42 1 68 73 Hirth, J.P., Lothe, J., (1982) Theory of Dislocations. second ed., , Krieger Publishing Company, Florida Vitek, V., Ackland, G.J., Cserti, J., (1991) Mat. Res. Soc. Symp. Proc., 186, pp. 237-251 Sun, Y.Q., (1995) Principles, 1, pp. 495-517. , Westbrook J.H., and Fleischer R.L. (Eds), John Wiley & Sons, Chichester Karnthaler, H.P., Muhlbacher, E.T., Rentenberger, C., (1996) Acta Mater., 44, pp. 547-560 Mehl, M.J., Papaconstantopoulos, D.A., Kioussis, N., Herbranson, M., (2000) Phys. Rev. B, 61, pp. 4894-4897 Mishin, Y., Mehl, M.J., Papaconstantopoulos, D.A., (2002) Phys. Rev. B, 65, pp. 224114-224127 Mazzone, A.M., Morandi, V., (2004) Eur. Phys. J. B, 42, pp. 435-440 Sorensen, M.R., Brandbyge, M., Jacobsen, K.W., (1998) Phys. Rev. B, 57, pp. 3283-3294 Landman, U., Luedtke, W.D., Salisbury, B.E., Whetten, R.L., (1996) Phys. Rev. Lett., 77, pp. 1362-1365 Cheng, D., Huang, S., Wang, W., (2006) Eur. Phys. J. D, 39, pp. 41-48 Ju, S.P., I Weng, C., Chang, Y.Y., Chen, Y.Y., (2006) Nanotechnology, 17, pp. 4748-4757 Bettini, J., Sato, F., Coura, P.Z., Dantas, S.O., Galvão, D.S., Ugarte, D., (2006) Nature Nanotechnol., 1, pp. 182-185 Hafner, J., Wolverton, C., Ceder, G., (2006) MRS Bull., 31, pp. 659-668 Lazar, P., Podloucky, R., (2006) Phys. Rev. B, 73, pp. 104114-104121 Cleri, F., Rosato, V., (1993) Phys. Rev. B, 48, pp. 22-33 Cleri, F., Mazzone, G., Rosato, V., (1993) Phys. Rev. B, 47, pp. 14541-14544 Papanicolaou, N.I., Chamati, H., Evangelakis, G.A., Papaconstantopoulos, D.A., (2003) Comput. Mater. Sci., 27, pp. 191-198 Papanicolaou, N.I., Kallinteris, G.C., Evangelakis, G.A., Papaconstantopoulos, D.A., Mehl, M.J., (1998) J. Phys.: Condens. Mat., 10, pp. 10979-10990 (1986) Binary Alloy Phase Diagrams, 1. , Massalski T.B. (Ed), American Society of Metals, Metals Park, Ohio Voter, A.F., Chen, S.P., (1987) Mat. Res. Soc. Symp. Proc., 82, pp. 175-180 Zimmerman, J.A., Gao, H., Abraham, F.F., (2000) Modell. Simul. Mater. Sci. Eng., 8, pp. 103-115 Mishin, Y., Mehl, M.J., Papaconstantopoulos, D.A., Voter, A.F., Kress, J.D., (2001) Phys. Rev. B, 63, pp. 224106-224121 Meyer, R., Lewis, L.J., (2002) Phys. Rev. B, 66, pp. 52106-52109 Brenner, D.W., (2000) Phys. Status Solidi B, 217, pp. 23-40 Rosengaard, N.M., Skriver, H.L., (1994) Phys. Rev. B, 50, pp. 4848-4858 Porter, D.A., Easterling, K.E., (1992) Phase Transformations in Metals and Alloys. second ed., , Chapmand & Hall, London Rosengaard, N.M., Skriver, H.L., (1994) Phys. Rev. B, 49, pp. 14666-14675. , and references therein Skinner, A.J., Lill, J.V., Broughton, J.Q., (1995) Modell. Simul. Mater. Sci. Eng., 3, pp. 359-369 Allen, M.P., Tildesley, D.J., (1987) Computer Simulation of Liquids, , Clarendon Press, Oxford Finnis, M.W., Sinclair, J.E., (1984) Philos. Mag. A, 50, pp. 45-55 noteCoura, P.Z., Legoas, S.B., Moreira, A.S., Sato, F., Rodrigues, V., Dantas, S.O., Ugarte, D., Galvão, D.S., (2004) Nano Lett., 4, pp. 1187-1191 Heino, P., Perondi, L., Kaski, K., Ristolainen, E., (1999) Phys. Rev. B, 60, pp. 14625-14631 Sutton, A.P., (1996) Electronic Structure of Materials, , Clarendon Press, Oxford Ducastelle, F., Cyrot-Lackmann, F., (1970) J. Phys. Chem. Solids, 31, pp. 1295-1306 Veyssière, P., (1992) Ordered Intermetallics - Physical Metallurgy and Mechanical Behaviour, pp. 165-175. , Liu C.T., and Cahn R.W. (Eds), Kluwer, Dordrecht Douin, J., Veyssière, P., Beauchamp, P., (1986) Philos. Mag. A, 54, pp. 375-393 Veyssière, P., Douin, J., Beauchamp, P., (1985) Philos. Mag. A, 51, pp. 469-483