First-principles calculations of impurity diffusion coefficients in dilute Mg alloys using the 8-frequency model

Acta Materialia

Volumn 59, Issue 8, 2011, Pages 3214-3228

  Ganeshan, S ^a   Hector Jr , L G ^b   Liu, Z K ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

^b GENERAL MOTORS CORPORATION   (United States)

Author keywords

Density functional theory; Impurity diffusion; Magnesium alloys

Indexed keywords

ATOMIC RADIUS; BASAL PLANES; CORRELATION FACTORS; DENSITY CONTOURS; DIFFUSION COEFFICIENTS; EXPERIMENTAL DATA; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; FREQUENCY MODELS; HIGH TEMPERATURE; IMPURITY DIFFUSION; LATTICE DYNAMICS; LOW TEMPERATURES; MG ALLOY; MINIMUM ENERGY; NUDGED ELASTIC BAND METHODS; SADDLE POINT; SUPER CELL; VIBRATIONAL PROPERTIES;

ACTIVATION ENERGY; ALLOYS; ALUMINUM; CALCULATIONS; CRYSTAL LATTICES; DIFFUSION IN SOLIDS; ELECTRONIC DENSITY OF STATES; IMPURITIES; LOCAL DENSITY APPROXIMATION; MAGNESIUM; MAGNESIUM ALLOYS; SOLIDS; TIN; TIN ALLOYS; ZINC;

DENSITY FUNCTIONAL THEORY;

EID: 79953214380     PISSN: 13596454     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.actamat.2011.01.062     Document Type: Article

References (71)

1. Pretzer T. Magnesium demand and supply. New Orleans, LA: New Orleans International Magnesium Association; 2004. p. 1.
2. Beals R, Kopka L, Allison J, Hines JA, McCune B, Luo A, et al. In: Luo AA, editor. Magnesium technology. Warrendale, PA: Minerals, Metals and Materials Society; 2004. p. 11.
3. L. Jin, J. Dong, R. Wang, and L.M. Peng Mater Sci Eng, A 527 2010 1970
4. A.A. Luo Int Mater Rev 49 2004 13
5. A.A. Luo, M.P. Balogh, and B.R. Powell Metall Mater Trans A 33 2002 567
6. A.A. Luo, and A.K. Sachdev Metall Mater Trans A 38A 2007 1184
7. R.K. Mishra, A.K. Gupta, P.R. Rao, A.K. Sachdev, A.M. Kumar, and A.A. Luo Scr Mater 59 2008 562
8. J. Simmons, and J.E. Dorn J Appl Phys 29 1958 1308
9. M.O. Pekguleryuz, and A.A. Kaya Adv Eng Mater 5 2003 866
10. K. Maruyama, M. Suzuki, and H. Sato Metall Mater Trans A 33 2002 875
11. T. Nakajima, M. Takeda, and T. Endo Mater Trans, JIM 47 2006 1098
12. A.F. Smith Acta Metall 15 1967 1867
13. M. Usta, M.E. Glicksman, and R.N. Wright Metall Mater Trans A 35A 2004 435
14. M. Krcmar, C.L. Fu, A. Janotti, and R.C. Reed Acta Mater 53 2005 2369
15. J. Combronde, and G. Brebec Acta Metall 19 1971 1393
16. H.B. Huntington Phys Rev 57 1940 60
17. H.B. Huntington Phys Rev 61 1942 325
18. H.B. Huntington, G.A. Shirn, and E.S. Wajda Phys Rev 87 1952 211
19. C. Janot, D. Mallejac, and B. George Phys Rev B 2 1970 3088
20. M. Koppers, D. Derdau, M. Friesel, and C. Herzig Defect Diffus Forum 143 1997 43
21. M. Mantina, Y. Wang, R. Arroyave, L.Q. Chen, Z.K. Liu, and C. Wolverton Phys Rev Lett 100 2008 215901
22. M. Mantina, Y. Wang, L.Q. Chen, Z.K. Liu, and C. Wolverton Acta Mater 57 2009 4102
23. T.R. Mattsson, N. Sandberg, R. Armiento, and A.E. Mattsson Phys Rev B 80 2009 224104
24. N. Sandberg, and R. Holmestad Phys Rev B 73 2006 014108
25. N. Sandberg, B. Magyari-Kope, and T.R. Mattsson Phys Rev Lett 89 2002 065901
26. P.G. Shewmon Trans AIMME 206 1956 918
27. D. Simonovic, and M.H.F. Sluiter Phys Rev B 79 2009 054304
28. E. Wimmer, W. Wolf, J. Sticht, P. Saxe, C.B. Geller, and R. Najafabadi Phys Rev B 77 2008 134305
29. J.B. Adams, S.M. Foiles, and W.G. Wolfer J Mater Res 4 1989 102
30. P.E. Blochl, E. Smargiassi, R. Car, D.B. Laks, W. Andreoni, and S.T. Pantelides Phys Rev Lett 70 1993 2435
31. W. Frank, U. Breier, C. Elsasser, and M. Fahnle Phys Rev Lett 77 1996 518
32. P.B. Ghate Phys Rev 133 1964 A1167
33. M. Mantina, S.L. Shang, Y. Wang, L.Q. Chen, and Z.K. Liu Phys Rev B 80 2009 184111
34. S. Ganeshan, L.G. Hector Jr., and Z.-K. Liu Comput Mater Sci 50 2010 301
35. J.R. Terbush, N.D. Saddock, J.W. Jones, and T.M. Pollock Metall Mater Trans A 41A 2010 2435
36. M. Avedesian, and H. Baker Magnesium and magnesium alloys 2010 ASME International New York
37. W. Kohn, and L.J. Sham Phys Rev 140 1965 1133
38. D.M. Ceperley, and B.J. Alder Phys Rev Lett 45 1980 566
39. G. Henkelman, B.P. Uberuaga, and H. Jonsson J Chem Phys 113 2000 9901
40. J. Askill Tracer diffusion data for metals, alloys and simple oxides 1970 IFI/Plenum New York
41. H. Mehrer Diffusion in solids 2007 Springer Berlin
42. N.L. Peterson J Nucl Mater 69-70 1978 3
43. R.E. Howard, and A.B. Lidiard Rep Prog Phys 27 1964 161
44. H. Eyring J Chem Phys 3 1935 107
45. S. Glasstone, K.J. Laidler, and H. Eyring The theory of rate processes 1941 McGraw-Hill New York
46. G. Kresse, and J. Furthmuller Phys Rev B 54 1996 11169
47. G. Kresse, and J. Hafner Phys Rev B 47 1993 558
48. P.E. Blochl Phys Rev B 50 1994 17953
49. G. Kresse, and D. Joubert Phys Rev B 59 1999 1758
50. P. Pulay Chem Phys Lett 73 1980 393
51. MEDEA 2.5. Materials Design, Inc., Angel Fire, NM; 2009.
52. K. Parlinski, Z.Q. Li, and Y. Kawazoe Phys Rev Lett 78 1997 4063
53. M. Methfessel, and A.T. Paxton Phys Rev B 40 1989 3616
54. Brennan S, Warren AP, Coffey KR, Sohn Y, Kulkarni N, Todd P. Impurity and tracer diffusion studies in magnesium and its alloys. Warrendale, PA: Minerals, Metals and Materials Society; 2010. p. 537.
55. J. Combronde, and G. Brebec Acta Metall 20 1972 37
56. G. Neumann, and C. Tuijn Self-diffusion and impurity diffusion in pure metals: handbook of experimental data 2009 Elsevier Oxford
57. J. Cermak, and I. Stloukal Int J Mater Res 97 2006 1476
58. J. Cermak, and I. Stloukal Phys Status Solidi A 203 2006 2386
59. Lal K. Rep. No. CEA-R 3136; 1967.
60. J.P. Perdew, A. Ruzsinszky, G.I. Csonka, O.A. Vydrov, G.E. Scuseria, and L.A. Constantin Phys Rev Lett 100 2008
61. M. Janotti AK, C.L. Fu, and R. Reed Phys Rev Lett 92 2004 085901
62. D. Lazarus Phys Rev 93 1954 973
63. A. Leclaire Philos Mag 7 1962 141
64. Kresse G, Marsman M, Furthmüller J. VASP the guide; 2010. < http://cms.mpi.univie.ac.at/vasp/vasp/vasp.html >.
65. G.A. Rooke J Phys C: Solid State Phys 1 1968 767
66. G.E. Juras, B. Segall, and C.B. Sommers Solid State Commun 10 1972 427
67. B. Akdim, D.A. Papaconstantopoulos, and M.J. Mehl Philos Mag B 82 2002 47
68. M. Taut, and H. Eschrig Phys Status Solidi B 73 1976 151
69. R. Swalin Acta Metall 5 1957 443
70. Y. Wang, S. Curtarolo, C. Jiang, R. Arroyave, T. Wang, and G. Ceder Calphad 28 2004 79
71. G. Neumann, C. Tuijn, N. Gerhard, and T. Cornelis Self-diffusion and impurity diffusion in group II metals 2008 Pergamon Press Oxford p. 99