Structural, vibrational, and thermodynamic properties of Al-Sc alloys and intermetallic compounds

Physical Review B - Condensed Matter and Materials Physics

Volumn 64, Issue 9, 2001, Pages

  Asta, M ^a   Ozolins V ^b  

^a Northwestern University   (United States)

^b SANDIA NATIONAL LABORATORIES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALLOY; ALUMINUM DERIVATIVE; METAL DERIVATIVE; SCANDIUM;

ARTICLE; CHEMICAL STRUCTURE; ENERGY TRANSFER; ENTHALPY; ENTROPY; SOLUBILITY; STRUCTURE ANALYSIS; TEMPERATURE DEPENDENCE; THERMODYNAMICS; VIBRATION;

EID: 0035449060     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.64.094104     Document Type: Article

References (77)

1. M E. Drits, L S. Toropova, R L. Gushchina, and S G. Fedotov, J. Sov. Non Ferrous Met. Res.12, 83 (1984).
2. R W. Hyland, Jr., Metall. Trans. A23, 1947 (1992).
3. J L. Murray, J. Phase Equilib.19, 380 (1998).
4. G. Cacciamani, P. Riani, G. Borzone, N. Parodi, A. Saccone, R. Ferro, A. Pisch, and R. Schmid-Fetzer, Intermetallics7, 101 (1999).
5. J C. Schuster and J. Bauer, J. Less-Common Met.109, 345 (1985).
6. O. Schob and E. Parthé, Acta Crystallogr.19, 214 (1965).
7. D. de Fontaine, Solid State Phys.47, 33 (1994).
8. F. Ducastelle, Order and Phase Stability in Alloys (North-Holland, New York, 1991).
9. A. Zunger, in Statics and Dynamics of Alloy Phase Transformations, edited by P. E. A. Turchi and A. Gonis, Vol. 319 of NATO Advanced Study Institute, Series B: Physics (Plenum, New York, 1994).
10. U R. Kattner, JOM49, 14 (1997).
11. V. Ozoliņš and M. Asta, Phys. Rev. Lett.86, 448 (2001).
12. S. Baroni, P. Giannozzi, and A. Testa, Phys. Rev. Lett.58, 1861 (1987);
13. P. Giannozzi, S. de Gironcoli, P. Pavone, and S. Baroni, Phys. Rev. B43, 7231 (1991).
14. J P. Perdew and A. Zunger, Phys. Rev. B23, 5048 (1981).
15. G. Kresse and J. Hafner, Phys. Rev. B47, 558 (1993);
16. Phys. Rev. BG. KresseJ. Hafner49, 14 251 (1994).
17. G. Kresse and J. Furthmüller, Comput. Mater. Sci.6, 15 (1996).
18. G. Kresse and J. Furthmüller, Phys. Rev. B54, 11 169 (1996).
19. D. Vanderbilt, Phys. Rev. B41, 7892 (1990).
20. H J. Monkhorst and J D. Pack, Phys. Rev. B13, 5188 (1976);
21. Phys. Rev. BH J. MonkhorstJ D. Pack16, 1748 (1977).
22. A M. Rappe, K M. Rabe, E. Kaxiras, and J D. Joannopoulos, Phys. Rev. B41, 1227 (1990).
23. S G. Louie, S. Froyen, and M L. Cohen, Phys. Rev. B26, 1738 (1982).
24. S. Froyen, Phys. Rev. B39, 3168 (1989).
25. Z W. Lu, S.-H. Wei, A. Zunger, S. Frota-Pessoa, and L G. Ferreira, Phys. Rev. B44, 512 (1991).
26. G. Grimvall, Thermophysical Properties of Materials (North-Holland, Amsterdam, 1999).
27. A A. Maradudin, E W. Montroll, and G H. Weiss, Theory of Lattice Dynamics in the Harmonic Approximation (Academic Press, New York, 1963).
28. A A. Quong and A Y. Liu, Phys. Rev. B56, 7767 (1997).
29. S M. Foiles, Phys. Rev. B49, 14 930 (1994).
30. Pearson’s Handbook of Crystallographic Data for Intermetallic Phases, 2nd ed., edited by P. Villars and L. D. Calvert (ASM International, Materials Park, OH, 1991), p. 999.
31. R W. Hyland, Jr. and R C. Stiffler, Scr. Metall. Mater.25, 473 (1991).
32. E P. George, J A. Horton, W D. Porter, and J H. Schneibel, J. Mater. Res.5, 1639 (1990).
33. M. Asta, S M. Foiles, and A A. Quong, Phys. Rev. B57, 11 265 (1998).
34. C L. Fu, J. Mater. Res.5, 971 (1990).
35. J.-H. Xu and A J. Freeman, Phys. Rev. B41, 12 553 (1990).
36. O K. Anderson, Phys. Rev. B12, 3060 (1975);
37. D R. Hamman, Phys. Rev. Lett.42, 662 (1979);
38. E. Wimmer, H. Krakauer, M. Weinert, and A J. Freeman, Phys. Rev. B24, 864 (1981);
39. S.-H. Wei and H. Krakauer, Phys. Rev. Lett.55, 1200 (1985);
40. S.-H. Wei, H. Krakauer, and M. Weinert, Phys. Rev. B32, 7792 (1985).
41. American Institute of Physics Handbook, edited by D. E. Gray (McGraw-Hill, New York, 1972); Thermal Expansion, edited by Y. S. Touloukian et al. (Plenum, New York, 1975).
42. C. Kittel, Introduction to Solid State Physics (Wiley, New York, 1986).
43. Y. Harada and D C. Dunand (unpublished).
44. W.-G. Jung, O J. Kleppa, and L. Topor, J. Alloys Compd.176, 309 (1991).
45. S. V. Meschel and O. J. Kleppa, in Metallic Alloys: Experimental and Theoretical Perspectives, edited by J.S. Faulkner and R. G. Jordan, Vol. 256 of NATO Advanced Study Institute, Series E: Applied Sciences (Plenum, New York, 1994), p. 103.
46. In comparing our calculated values of (formula presented) with experimental measurements we have not considered the values obtained by Pyagai and Vakhobov [I N. Pyagai and A V. Vakhobov, Russ. Metall.15, 50 (1990)] from acid solution calorimetry. As discussed by Cacciamani et al. (Ref. 4), the Pyagai-Vakhobov data appear too negative in comparison with other data for this and related systems.
47. M. Alatalo, M. Weinert, and R E. Watson, Phys. Rev. B57, R2009 (1998).
48. M. Asta, D. de Fontaine, and M. van Schilfgaarde, J. Mater. Res.8, 2554 (1993).
49. R E. Watson and M. Weinert, Phys. Rev. B58, 5981 (1998).
50. A. Carlsson and P J. Meschter, J. Mater. Res.4, 1060 (1989).
51. D. Nguyen-Manh and D G. Pettifor, Intermetallics7, 1095 (1999).
52. M. Weinert and R E. Watson, Phys. Rev. B58, 9732 (1998).
53. I C. Bain, Trans. AIME70, 25 (1924).
54. W G. Burgers, Physica (Amsterdam)1, 561 (1934);
55. also A. Nagasawa, N. Nakanishi, and K. Enami, Philos. Mag. A43, 1345 (1981).
56. K.-M. Ho, C L. Fu, B N. Harmon, W. Weber, and D R. Hamann, Phys. Rev. Lett.49, 673 (1982).
57. K.-M. Ho, C L. Fu, and B N. Harmon, Phys. Rev. B29, 1575 (1984).
58. L A. Benderksy, W J. Boettinger, B P. Burton, and F S. Biancaniello, Acta Metall. Mater.38, 931 (1990).
59. A. van de Walle and G. Ceder, Phys. Rev. B61, 5972 (2000).
60. C. Wolverton and V. Ozoliņš, Phys. Rev. Lett.86, 5518 (2000).
61. S. Fujikawa, M. Sugaya, H. Takei, and K. Hirano, J. Less-Common Met.63, 87 (1979).
62. H.-h. Jo and S I. Fujikawa, Mater. Sci. Eng., A171, 151 (1993).
63. M E. Drits, E S. Kadaner, T V. Dobatkina, and N I. Turkina, Russ. Metall.4, 152 (1973).
64. L A. Wiley (unpublished), cited in Ref. 3.
65. C J. Sparks, E D. Specht, G E. Ice, P. Zschack, and J. Schneibel, in High Temperature Ordered Intermetallic Alloys IV, edited by L. Johnson, D. P. Pope, and J. O. Stiegler, Mater. Res. Soc. Symp. Proc.213 (MRS, Pittsburgh, 1991), p. 363.
66. N. Sano, Y. Hasegawa, K. Hono, H. Jo, H W. Pickering, and T. Sakurai, J. Phys. (Paris), Colloq.11, C6-337 (1987).
67. N. Chetty, M. Weinert, T S. Rahman, and J W. Davenport, Phys. Rev. B52, 6313 (1995).
68. D E. Turner, Z Z. Zhu, C T. Chan, and K M. Ho, Phys. Rev. B55, 13 842 (1997).
69. C L. Rohrer, M. Asta, S M. Foiles, and R W. Hyland, Jr., in Thermodynamics and Kinetics of Phase Transformations, edited by J. S. Im, B. Park, A. L. Greer, and G. B. Stephenson, Mater. Res. Soc. Symp. Proc.398 (MRS, Pittsburgh, 1996), p. 477.
70. C. Zener, in Thermodynamics in Physical Metallurgy, edited by C. Zener (ASM, Cleveland OH, 1950), p. 16–27.
71. W L. Fink and H R. Freche, Trans. Am. Inst. Min., Metall. Pet. Eng.111, 304 (1934).
72. L. Anthony, J K. Okamoto, and B. Fultz, Phys. Rev. Lett.70, 1128 (1993).
73. B. Fultz, L. Anthony, L J. Nagel, R M. Nicklow, and S. Spooner, Phys. Rev. B52, 3315 (1995).
74. L J. Nagel, L. Anthony, and B. Fultz, Philos. Mag. Lett.72, 421 (1995).
75. L. Anthony, L J. Nagel, J K. Okamoto, and B. Fultz, Phys. Rev. Lett.73, 3034 (1994).
76. A. van de Walle, G. Ceder, and U V. Waghmare, Phys. Rev. Lett.80, 4911 (1998).
77. V. Ozoliņš, C. Wolverton, and A. Zunger, Phys. Rev. B58, R5897 (1998).