Mg segregation at Al/Al3Sc heterophase interfaces on an atomic scale: Experiments and computations

Physical Review Letters

Volumn 91, Issue 3, 2003, Pages

  Marquis, E A ^a   Seidman, D N ^a   Asta, M ^a   Woodward, C ^a,c   Ozolins V ^b  

^a Northwestern University   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c AIR FORCE RESEARCH LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COHERENT LIGHT; COMPOSITION; FREE ENERGY; INTERFACES (MATERIALS); MAGNESIUM PRINTING PLATES; NUMERICAL METHODS; PRECIPITATION (CHEMICAL); SEGREGATION (METALLOGRAPHY); SOLIDIFICATION; TERNARY SYSTEMS;

ATOMIC SCALE; FIRST PRINCIPLE COMPUTATIONS; HETEROPHASE INTERFACES; SOLUTE; THREE DIMENSIONAL ATOM PROBE MICROSCOPY;

ALUMINUM ALLOYS;

EID: 0041885238     PISSN: 00319007     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (23)

1. L. S. Toporova et al., Advanced Aluminum Alloys Containing Scandium (Gordon and Breach, Amsterdam, 1998).
2. E. A. Marquis and D. N. Seidman, Acta Mater. 49, 1909 (2001).
3. E. A. Marquis, Ph.D. thesis, Northwestern University, 2002.
4. O. C. Hellman et al., Microsc. Microanal. 6, 437 (2000).
5. H. H. Jo and S. I. Fujikawa, Mater. Sci. Eng. A 171, 151 (1993).
6. G. M. Novotny and A. J. Ardell, Mater. Sci. Eng. A 318, 144 (2001).
7. C. J. Kuehmann and P.W. Voorhees, Metall. Mater. Trans. A 27, 937 (1996).
8. V. Ozoliņš and M. Asta, Phys. Rev. Lett. 86, 448 (2001).
9. M. Asta and V. Ozoliņš, Phys. Rev. B 64, 094104 (2001).
10. C. Woodward et al., Phys. Rev. B 63, 094103 (2001).
11. S. I. Fujikawa, Defect Diff. Forum 143, 115 (1997).
12. S. J. Rothman et al., Phys. Status Solidi B 63, K29 (1974).
13. M. Asta et al., Phys. Rev. B 57, 11 265 (1998).
14. 3Sc interfaces were separated by 5-10 lattice constants, and Mg impurities were separated from nearest periodic images by four nearest-neighbor spacings. Solute interaction energies plotted in Fig. 4 were derived from periodic supercells in which solute atoms were separated from nearest periodic images by at least four nearest-neighbor spacings. The convergence of both sets of calculated results was estimated to be within a few times 0.01 eV.
15. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993)
16. G. Kresse and J. Hafner, Phys. Rev. B 49, 14 251 (1994).
17. G. Kresse and J. Furthmuller, Comput. Mater. Sci. 6, 15 (1996)
18. G. Kresse and J. Furthmuller, Phys. Rev. B 54, 11 169 (1996).
19. F. Vurpillot et al., Appl. Phys. Lett. 76, 3127 (2000).
20. S. A. Dregia and P. Wynblatt, Acta Metall. Mater. 39, 771 (1991).
21. B. W. Krakauer and D. N. Seidman, Phys. Rev. B 48, 6724 (1993).
22. J. Zou and A. E. Carlsson, Phys. Rev. B 47, 2961 (1993).
23. J. A. Moriarty and M. Widom, Phys. Rev. B 56, 7905 (1997).