Ab initio calculation of the bcc Mo-Al (molybdenum-aluminium) phase diagram: Implications for the nature of the ζ2-MoAl phase

Scripta Materialia

Volumn 53, Issue 6, 2005, Pages 751-756

  Gonzales Ormeño, Pablo Guillermo ^a,b   Petrilli, Helena Maria ^a   Schön, Cláudio Geraldo ^a  

^a UNIVERSITY OF SÃO PAULO   (Brazil)

^b UNIVERSIDAD NACIONAL FEDERICO VILLARREAL   (Peru)

Author keywords

Ab initio electron theory; Cluster variation method; Full potential, linear augmented plane wave method (FP LAPW); Intermetallic phases transition metal aluminides; Thermodynamics

Indexed keywords

COMPUTER SIMULATION; ELASTICITY; FREE ENERGY; INTERMETALLICS; ISOTHERMS; PHASE DIAGRAMS; STOICHIOMETRY; THERMODYNAMICS;

AB INITIO ELECTRON THEORY; CLUSTER VARIATION METHOD (CVM); FULL-POTENTIAL, LINEAR-AUGMENTED PLANE WAVE METHOD (FP-LAPW); INTERMETALLIC PHASE-TRANSITION METAL ALUMINIDES;

MOLYBDENUM ALLOYS;

EID: 21344467285     PISSN: 13596462     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.scriptamat.2005.05.016     Document Type: Article

References (28)

1. L. Brewer, and R.W. Lamoreaux T.B. Massalski Binary alloy phase diagrams Vol. 1 1986 ASM Metals Park (OH) 133
2. N. Saunders 2nd ed T.B. Massalski Binary alloy phase diagrams Vol. 1 1990 ASM Metals Park (OH) 174
3. J. Rexer Z Metallk 62 1971 844
4. Saunders N. Private communication 2005.
5. D. de Fontaine Solid State Phys 47 1994 33
6. V. Blum, and A. Zunger Phys Rev B 69 2004 020103(R)
7. C.G. Schön, and G. Inden Scripta Mater 34 1996 1035
8. C.G. Schön, and G. Inden J Chim Phys PCB 94 1997 1143
9. C.G. Schön, and G. Inden Acta Mater 46 1998 4219
10. C.G. Schön J Phase Equilibria 22 2001 287
11. L.T.F. Eleno, C.G. Schön, J. Balun, and G. Inden Intermetallics 11 2003 1245
12. L.T.F. Eleno, and C.G. Schön CALPHAD 27 2003 335
13. L.T.F. Eleno, C.G. Schön, J. Balum, and G. Inden Z Metallk 95 2004 464
14. A. van de Walle, and G. Ceder J Phase Equilibria 23 2002 348
15. P. Blaha, K. Schwartz, P. Soratin, and S.B. Trickey Comp Phys Commun 59 1990 399
16. J.P. Perdew, K. Burke, and M. Ernzernhof Phys Rev Lett 77 1996 3865
17. P.G. Gonzales-Ormeño, H.M. Petrilli, and C.G. Schön CALPHAD 26 2002 573
18. Gonzales-Ormeño PG, Nogueira RN, Schön CG, Petrilli HM. Acta Mater., submitted for publication.
19. R. Kikuchi Phys Rev 81 1951 988
20. C.G. Schön, and G. Inden J Mag Mag Mater 232 2001 209
21. R. McCormack, D. de Fontaine, C. Wolverton, and G. Ceder Phys Rev B 51 1995 15808
22. P.R. Alonso, and G.H. Rubiolo Phys Rev B 62 2000 237
23. D. Nguyen-Mahn, and D.G. Pettifor Intermetallics 7 1999 1095
24. I. Shilo, and H.F. Franzen J Electrochem Soc: Solid-State Sci Technol 129 1982 2613
25. A.T. Dinsdale CALPHAD 15 1991 317
26. R. Kikuchi, and K. Masuda-Jindo Comp Mater Sci 14 1999 295
27. C. Wolverton, and A. Zunger Phys Rev Lett 75 1995 3162
28. R.A. Young J Appl Crystallogr 28 1995 366