Nonphysical thermodynamical phases in L12 intermetallic alloys from semiempirical tight-binding potentials

Computational Materials Science

Volumn 42, Issue 1, 2008, Pages 68-73

  Michelon, M F ^a   Antonelli, A ^a  

^a UNIVERSITY OF CAMPINAS   (Brazil)

Author keywords

Antiphase boundaries; L12 alloys; Monte Carlo simulations; Nanoscale materials; Stacking faults; Tight binding empirical potentials

Indexed keywords

APPROXIMATION THEORY; MONTE CARLO METHODS; PHASE STABILITY; STACKING FAULTS; THERMODYNAMIC PROPERTIES;

ANTIPHASE BOUNDARIES (APB); SEMIEMPIRICAL POTENTIALS; TIGHT-BINDING MODEL;

INTERMETALLICS;

EID: 39149140721     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2007.06.009     Document Type: Article

References (38)

1. Hirth J.P., and Lothe J. Theory of Dislocations. second ed. (1982), Krieger Publishing Company, Florida
2. Vitek V., Ackland G.J., and Cserti J. Mat. Res. Soc. Symp. Proc. 186 (1991) 237-251
3. Sun Y.Q. In: Westbrook J.H., and Fleischer R.L. (Eds). Intermetallic Compounds: Principles and Practice. Principles vol. 1 (1995), John Wiley & Sons, Chichester 495-517
4. Karnthaler H.P., Muhlbacher E.T., and Rentenberger C. Acta Mater. 44 (1996) 547-560
5. Mehl M.J., Papaconstantopoulos D.A., Kioussis N., and Herbranson M. Phys. Rev. B 61 (2000) 4894-4897
6. Mishin Y., Mehl M.J., and Papaconstantopoulos D.A. Phys. Rev. B 65 (2002) 224114-224127
7. Mazzone A.M., and Morandi V. Eur. Phys. J. B 42 (2004) 435-440
8. Sorensen M.R., Brandbyge M., and Jacobsen K.W. Phys. Rev. B 57 (1998) 3283-3294
9. Landman U., Luedtke W.D., Salisbury B.E., and Whetten R.L. Phys. Rev. Lett. 77 (1996) 1362-1365
10. Cheng D., Huang S., and Wang W. Eur. Phys. J. D 39 (2006) 41-48
11. Ju S.P., I Weng C., Chang Y.Y., and Chen Y.Y. Nanotechnology 17 (2006) 4748-4757
12. Bettini J., Sato F., Coura P.Z., Dantas S.O., Galvão D.S., and Ugarte D. Nature Nanotechnol. 1 (2006) 182-185
13. Hafner J., Wolverton C., and Ceder G. MRS Bull. 31 (2006) 659-668
14. Lazar P., and Podloucky R. Phys. Rev. B 73 (2006) 104114-104121
15. Cleri F., and Rosato V. Phys. Rev. B 48 (1993) 22-33
16. Cleri F., Mazzone G., and Rosato V. Phys. Rev. B 47 (1993) 14541-14544
17. Papanicolaou N.I., Chamati H., Evangelakis G.A., and Papaconstantopoulos D.A. Comput. Mater. Sci. 27 (2003) 191-198
18. Papanicolaou N.I., Kallinteris G.C., Evangelakis G.A., Papaconstantopoulos D.A., and Mehl M.J. J. Phys.: Condens. Mat. 10 (1998) 10979-10990
19. In: Massalski T.B. (Ed). Binary Alloy Phase Diagrams vol. 1 (1986), American Society of Metals, Metals Park, Ohio
20. Voter A.F., and Chen S.P. Mat. Res. Soc. Symp. Proc. 82 (1987) 175-180
21. Zimmerman J.A., Gao H., and Abraham F.F. Modell. Simul. Mater. Sci. Eng. 8 (2000) 103-115
22. Mishin Y., Mehl M.J., Papaconstantopoulos D.A., Voter A.F., and Kress J.D. Phys. Rev. B 63 (2001) 224106-224121
23. Meyer R., and Lewis L.J. Phys. Rev. B 66 (2002) 52106-52109
24. Brenner D.W. Phys. Status Solidi B 217 (2000) 23-40
25. Rosengaard N.M., and Skriver H.L. Phys. Rev. B 50 (1994) 4848-4858
26. Porter D.A., and Easterling K.E. Phase Transformations in Metals and Alloys. second ed. (1992), Chapmand & Hall, London
27. Rosengaard N.M., and Skriver H.L. Phys. Rev. B 49 (1994) 14666-14675 and references therein
28. Skinner A.J., Lill J.V., and Broughton J.Q. Modell. Simul. Mater. Sci. Eng. 3 (1995) 359-369
29. Allen M.P., and Tildesley D.J. Computer Simulation of Liquids (1987), Clarendon Press, Oxford
30. Finnis M.W., and Sinclair J.E. Philos. Mag. A 50 (1984) 45-55
31. 0 / sqrt(2).
32. Coura P.Z., Legoas S.B., Moreira A.S., Sato F., Rodrigues V., Dantas S.O., Ugarte D., and Galvão D.S. Nano Lett. 4 (2004) 1187-1191
33. Heino P., Perondi L., Kaski K., and Ristolainen E. Phys. Rev. B 60 (1999) 14625-14631
34. Sutton A.P. Electronic Structure of Materials (1996), Clarendon Press, Oxford
35. Ducastelle F., and Cyrot-Lackmann F. J. Phys. Chem. Solids 31 (1970) 1295-1306
36. Veyssière P. In: Liu C.T., and Cahn R.W. (Eds). Ordered Intermetallics - Physical Metallurgy and Mechanical Behaviour (1992), Kluwer, Dordrecht 165-175
37. Douin J., Veyssière P., and Beauchamp P. Philos. Mag. A 54 (1986) 375-393
38. Veyssière P., Douin J., and Beauchamp P. Philos. Mag. A 51 (1985) 469-483