Ordered magnesium-lithium alloys: First-principles predictions

Physical Review B - Condensed Matter and Materials Physics

Volumn 81, Issue 2, 2010, Pages

  Taylor, Richard H ^a   Curtarolo, Stefano ^b,c   Hart, Gus L W ^a  

^a Brigham Young University   (United States)

^b Duke University   (United States)

^c WEIZMANN INSTITUTE OF SCIENCE   (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77954825062     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.81.024112     Document Type: Article

References (51)

1. G. Shen and B. Duggan, Metall. Mater. Trans. A 38, 2593 (2007). 10.1007/s11661-007-9265-8
2. R. Jackson and P. Frost, NASA Report No. SP-5068, 1967 (unpublished).
3. P. D. Frost, NASA Report No. SP-5028, 1965 (unpublished).
4. W. Counts, M. Friák, D. Raabe, and J. Neugebauer, Acta Mater. 57, 69 (2009). 10.1016/j.actamat.2008.08.037
5. J. Catterall, Nature (London) 169, 336 (1952). 10.1038/169336a0
6. G. Grube, H. Zeppelin, and H. Bumm, Z. Elektrochem. 40, 160 (1934).
7. P. Saldau and F. Schamray, Z. Anorg. Chem. 224, 388 (1935). 10.1002/zaac.19352240405
8. W. Freeth and G. Raynor, J. Inst. Met. 82, 575 (1953).
9. W. Hume-Rothery, G. Raynor, and E. Butchers, J. Inst. Met. 71, 589 (1945).
10. W. Gasior, Z. Moser, W. Zakulski, and G. Schwitzgebel, Metall. Mater. Trans. A 27, 2419 (1996). 10.1007/BF02652335
11. A. Nayeb-Hashemi, J. Clarck, and A. Pelton, Bull. Alloy Phase Diagrams 5, 365 (1984). 10.1007/BF02872951
12. C. Barrett and O. Trautz, Trans. Metall. Soc. AIME 175, 579 (1948).
13. R. Berry and G. Raynor, Nature (London) 171, 1078 (1953). 10.1038/1711078a0
14. F. Herbstein and B. Averbach, Acta Crystallogr. 9, 91 (1956). 10.1107/S0365110X56000206
15. S. Curtarolo, D. Morgan, and G. Ceder, CALPHAD: Comput. Coupling Phase Diagrams Thermochem. 29, 163 (2005). 10.1016/j.calphad.2005.01.002
16. The GSS results presented here were performed over 16 098 bcc and 15 975 hcp derived superstructures. Searches including many more structures were also performed but yielded no new ground states.
17. A. Nayeb-Hashemi, J. Clarck, and A. Pelton, Binary Alloy Phase Diagrams, 2nd ed. (Materials International Society, Materials Park, OH, 1990), Vol. 3.
18. N. Saunders, CALPHAD: Comput. Coupling Phase Diagrams Thermochem. 14, 61 (1990). 10.1016/0364-5916(90)90040-7
19. E. Schürmann and H.-J. Voss, Giessereiforschung 33 (1), 33 (1981).
20. M.-L. Saboungi and C. C. Hsu, CALPHAD: Comput. Coupling Phase Diagrams Thermochem. 1, 237 (1977). 10.1016/0364-5916(77)90003-7
21. O. Henry and H. Cordiano, Trans. Am. Inst. Min., Metall. Pet. Eng. 111, 319 (1934).
22. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993). 10.1103/PhysRevB.47.558
23. S. Froyen, Phys. Rev. B 39, 3168 (1989). 10.1103/PhysRevB.39.3168
24. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). 10.1103/PhysRevB.59.1758
25. P. E. Blöchl, Phys. Rev. B 50, 17953 (1994). 10.1103/PhysRevB.50. 17953
26. S. Curtarolo, D. Morgan, K. Persson, J. Rodgers, and G. Ceder, Phys. Rev. Lett. 91, 135503 (2003). 10.1103/PhysRevLett.91.135503
27. D. Morgan, G. Ceder, and S. Curtarolo, Meas. Sci. Technol. 16, 296 (2005). 10.1088/0957-0233/16/1/039
28. O. Levy, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, J. Am. Chem. Soc. 132, 833 (2010). 10.1021/ja908879y
29. S. Curtarolo, G. L. W. Hart, W. Setyawan, R. V. Chepulskii, O. Levy, and D. Morgan, "AFLOW: software for high-throughput calculation of material properties," http://materials.duke.edu/aflow.html (2009).
30. G. L. W. Hart and R. W. Forcade, Phys. Rev. B 77, 224115 (2008). 10.1103/PhysRevB.77.224115
31. G. L. W. Hart and R. W. Forcade, Phys. Rev. B 80, 014120 (2009). 10.1103/PhysRevB.80.014120
32. A5, A6, A7, A8, A9, A11, B20, C36, D 5 19, Al 2 Zr 4, Al 3 Zr 2, CdTi, CuPt 7, Cu 3 Ti 2, Ga 2 Hf, Ga 4 Ni, Ga 3 Pt 5, Ga 4 Ti 5, Hg 2 Pt, ITl, InTh, LiB-MS1/2 (Ref.), NbNi 8, NiTi 2, SeTl, and V 4 Zn 5.
33. P. Villars, M. Berndt, K. Brandenburg, K. Cenzual, J. Daams, F. Hulliger, T. Massalski, H. Okamoto, K. Osaki, A. Prince, H. Putz, and S. Iwata, J. Alloys Compd. 367, 293 (2004). 10.1016/j.jallcom.2003.08.058
34. Binary Alloy Phase Diagrams, edited by, T. B. Massalski,,, H. Okamoto,,, P. R. Subramanian,, and, L. Kacprzak, (American Society for Metals, Metals Park, OH, 1990).
35. It should also be noted that systems exist which do not conserve the parents' lattice [i.e., Hf-Ti, Hf-Zr (Ref.)].
36. J. Sanchez, F. Ducastelle, and D. Gratias, Physica A 128, 334 (1984). 10.1016/0378-4371(84)90096-7
37. G. L. W. Hart, V. Blum, M. J. Walorski, and A. Zunger, Nature Mater. 4, 391 (2005). 10.1038/nmat1374
38. V. Blum, G. L. W. Hart, M. J. Walorski, and A. Zunger, Phys. Rev. B 72, 165113 (2005). 10.1103/PhysRevB.72.165113
39. D. Lerch, O. Wieckhorst, G. L. W. Hart, R. W. Forcade, and S. Muller, Modell. Simul. Mater. Sci. Eng. 17, 055003 (2009). 10.1088/0965-0393/17/5/055003
40. A. van de Walle, M. Asta, and G. Ceder, CALPHAD: Comput. Coupling Phase Diagrams Thermochem. 26, 539 (2002). 10.1016/S0364-5916(02)80006-2
41. A. van de Walle, Nature Mater. 7, 455 (2008). 10.1038/nmat2200
42. A. Seko, Y. Koyama, and I. Tanaka, Phys. Rev. B 80, 165122 (2009). 10.1103/PhysRevB.80.165122
43. D. P. Landau and K. Binder, A Guide to Monte Carlo Simulations in Statistical Physics (Cambridge University Press, Cambridge, UK, 2005).
44. A. R. Harutyunyan, N. Awasthi, A. Jiang, W. Setyawan, E. Mora, T. Tokune, K. Bolton, and S. Curtarolo, Phys. Rev. Lett. 100, 195502 (2008). 10.1103/PhysRevLett.100.195502
45. S. Curtarolo, N. Awasthi, W. Setyawan, A. Jiang, K. Bolton, T. Tokune, and A. R. Harutyunyan, Phys. Rev. B 78, 054105 (2008). 10.1103/PhysRevB.78. 054105
46. W. Kim, J. Zide, A. Gossard, D. Klenov, S. Stemmer, A. Shakouri, and A. Majumdar, Phys. Rev. Lett. 96, 045901 (2006). 10.1103/PhysRevLett.96.045901
47. S. Wang and N. Mingo, Appl. Phys. Lett. 94, 203109 (2009). 10.1063/1.3139785
48. N. Mingo, D. Hauser, N. P. Kobayashi, M. Plissonnier, and A. Shakouri, Nano Lett. 9, 711 (2009). 10.1021/nl8031982
49. A. N. Kolmogorov and S. Curtarolo, Phys. Rev. B 73, 180501 (R) (2006) 10.1103/PhysRevB.73.180501
50. A. N. Kolmogorov and S. Curtarolo, Phys. Rev. B 74, 224507 (2006). 10.1103/PhysRevB.74.224507
51. O. Levy, G. L. W. Hart, and S. Curtarolo, Acta Mater. (to be published).