Transferable force-constant modeling of vibrational thermodynamic properties in fcc-based Al-TM (TM=Ti, Zr, Hf) alloys

Physical Review B - Condensed Matter and Materials Physics

Volumn 75, Issue 10, 2007, Pages

  Liu, Jefferson Z ^a,d   Ghosh, G ^a   Van De Walle, A ^b   Asta, M ^c  

^a Northwestern University   (United States)

^b California Institute of Technology   (United States)

^c University of California   (United States)

^d NATIONAL RENEWABLE ENERGY LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 34047132783     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.75.104117     Document Type: Article

References (55)

1. L. Anthony, J. K. Okamoto, and B. Fultz, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.70.1128 70, 1128 (1993).
2. L. Anthony, L. J. Nagel, J. K. Okamoto, and B. Fultz, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.73.3034 73, 3034 (1994).
3. B. Fultz, L. Anthony, L. J. Nagel, R. M. Nicklow, and S. Spooner, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.52.3315 52, 3315 (1995).
4. L. J. Nagel, L. Anthony, and B. Fultz, Philos. Mag. Lett. PMLEEG 0950-0839 72, 421 (1995).
5. M. E. Manley and B. Fultz, Philos. Mag. B PMABDJ 1364-2812 10.1080/01418630050029326 80, 1167 (2000).
6. M. E. Manley, R. J. McQueeney, J. L. Robertson, B. Fultz, and D. A. Neumann, Philos. Mag. Lett. PMLEEG 0950-0839 10.1080/09500830050110530 80, 591 (2000).
7. O. Delaire, M. Kresch, and B. Fultz, Philos. Mag. PMHABF 1478-6435 10.1080/14786430500228606 85, 3567 (2005).
8. T. L. Swan-Wood, O. Delaire, and B. Fultz, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.024305 72, 024305 (2005).
9. P. D. Bogdanoff, T. L. Swan-Wood, and B. Fultz, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.68.014301 68, 014301 (2003).
10. M. E. Manley, R. J. McQueeney, B. Fultz, R. Osborn, G. H. Kwei, and P. D. Bogdanoff, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.144111 65, 144111 (2002).
11. P. D. Bogdanoff and B. Fultz, Philos. Mag. B PMABDJ 1364-2812 10.1080/13642810010019608 81, 299 (2001).
12. A. van de Walle and G. Ceder, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.74.11 74, 11 (2002).
13. V. Ozolins, C. Wolverton, and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.58.R5897 58, R5897 (1998).
14. A. van de Walle, G. Ghosh, and M. Asta, in Applied Computational Materials Modeling: Theory, Simulation and Experiment, edited by, G. Bozzolo,,, R. D. Noebe,, and, P. Abel, (Springer, New York, 2007), p. 1.
15. V. Ozolins and M. Asta, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.86.448 86, 448 (2001).
16. V. Ozolins, B. Sadigh, and M. Asta, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/17/13/017 17, 2197 (2005).
17. C. Ravi, C. Wolverton, and V. Ozolins, Europhys. Lett. EULEEJ 0295-5075 10.1209/epl/i2005-10462-x 73, 719 (2006).
18. J. M. Sanchez, F. Ducastelle, and D. Gratias, Physica A PHYADX 0378-4371 10.1016/0378-4371(84)90096-7 128, 334 (1984).
19. A. van de Walle and M. Asta, in Handbook of Materials Modeling, edited by, S. Yip, (Springer, The Netherlands, Dordrecht, 2005).
20. J. W. D. Connolly and A. R. Williams, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.27.5169 27, 5169 (1983).
21. D. de Fontaine, Solid State Phys. SSPHAE 0081-1947 47, 33 (1994).
22. A. A. Maradudin, in Dynamical Properties of Solids, edited by, G. K. Horton, and, A. A. Maradudin, (North-Holland, Amsterdam, 1974), p. 3.
23. A. A. Maradudin, Theory of Lattice Dynamics in the Harmonic Approximation (Academic Press, New York, 1971).
24. N. W. Ashcroft and N. D. Mermin, Solid State Physics (Holt Rinehart and Winston, New York, 1976).
25. M. Sluiter and Y. Kawazoe, Philos. Mag. A PMAADG 0141-8610 10.1080/014186198253057 78, 1353 (1998).
26. M. H. F. Sluiter, M. Weinert, and Y. Kawazoe, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.4100 59, 4100 (1999).
27. Ph. Ghosez, E. Cockayne, U. V. Waghmare, and K. M. Rabe, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.60.836 60, 836 (1999).
28. P. Giannozzi, S. de Gironcoli, P. Pavone, and S. Baroni, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.43.7231 43, 7231 (1991).
29. A. van de Walle and G. Ceder, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.61.5972 61, 5972 (2000).
30. A. van de Walle, Ph.D. thesis, Massachusetts Institute of Technology, Cambridge, 2000.
31. E. J. Wu, G. Ceder, and A. van de Walle, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.67.134103 67, 134103 (2003).
32. G. Ghosh and M. Asta, Acta Mater. ACMAFD 1359-6454 10.1016/j.actamat. 2005.03.028 53, 3225 (2005).
33. A. van de Walle, G. Ceder, and M. Asta, CALPHAD: Comput. Coupling Phase Diagrams Thermochem. CCCTD6 0364-5916 10.1016/S0364-5916(02)80003-7 26, 491 (2002).
34. G. Kresse and J. Hafner, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.47.558 47, 558 (1993).
35. G. Kresse and J. Hafner, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/6/40/015 6, 8245 (1994).
36. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.46. 6671 46, 6671 (1992).
37. H. J. Monkhorst and J. D. Pack, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.13.5188 13, 5188 (1976).
38. M. Methfessel and A. T. Paxton, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.40.3616 40, 3616 (1989).
39. D. Singh and R. P. S. Rathore, Phys. Status Solidi B PSSBBD 0370-1972 170, 443 (1992).
40. I. Akgun and G. Ugur, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.51. 3458 51, 3458 (1995).
41. A. van de Walle and G. Ceder, J. Phase Equilib. JPEQE6 1054-9714 10.1361/105497102770331596 23, 348 (2002).
42. E. Clouet, J. M. Sanchez, and C. Sigli, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.094105 65, 094105 (2002).
43. Z. Liu, Ph.D. thesis, Northwestern University, Evanston, IL, 2006.
44. J. Zou and C. L. Fu, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.51. 2115 51, 2115 (1995).
45. G. Ghosh, S. Delsante, G. Borzone, M. Asta, and R. Ferro, Acta Mater. ACMAFD 1359-6454 10.1016/j.actamat.2006.04.038 54, 4977 (2006).
46. G. Ghosh (unpublished).
47. O. Kubaschewski and W. A. Dench, Acta Metall. AMETAR 0001-6160 10.1016/0001-6160(55)90038-9 3, 339 (1955).
48. O. Kubaschewski and G. Heymer, Trans. Faraday Soc. TFSOA4 0014-7672 10.1039/tf9605600473 56, 473 (1960).
49. S. Z. Meschel and O. J. Kleppa, Metallic Alloys: Experimental and Theoretical Perspectives, in NATO ASI Series E: Applied Sciences, Vol. 256, edited by, J. S. Faulkner, and, R. G. Jordan, (Plenum, New York, 1994), p. 103.
50. M. Nassik, F. Z. Chrifi-Alaoui, K. Mahdouk, and J. C. Gachon, J. Alloys Compd. JALCEU 0925-8388 10.1016/S0925-8388(02)00975-1 350, 151 (2003).
51. V. V. Samokhval, P. A. Poleshchuk, and A. A. Vecher, Russ. J. Phys. Chem. RJPCAR 0036-0244 45, 1174 (1971).
52. R. G. Reddy, A. M. Yahya, and L. Brewer, J. Alloys Compd. JALCEU 0925-8388 10.1016/S0925-8388(01)00972-0 321, 223 (2001).
53. P. D. Desai, J. Phys. Chem. Ref. Data JPCRBU 0047-2689 16, 109 (1987).
54. C. Triguero, M. Porta, and A. Planes, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.73.054401 73, 054401 (2006).
55. C. Zener, in Thermodynamics in Physical Metallurgy, edited by, C. Zener, (ASM, Cleveland, OH, 1950), pp. 16-27.