Ab initio study of the modification of elastic properties of α-iron by hydrostatic strain and by hydrogen interstitials

Acta Materialia

Volumn 59, Issue 11, 2011, Pages 4255-4263

  Psiachos, D ^a   Hammerschmidt, T ^a   Drautz, R ^a  

^a RUHR UNIVERSITY BOCHUM   (Germany)

Author keywords

Density functional; Elastic behaviour; Hydrogen embrittlement; Iron

Indexed keywords

AB INITIO; AB INITIO STUDY; DECREASE LINEARLY; DENSITY FUNCTIONALS; DENSITY-FUNCTIONAL THEORY CALCULATIONS; ELASTIC BEHAVIOUR; ELASTIC PROPERTIES; ELECTRONIC EFFECTS; HYDROGEN CONCENTRATION; HYDROGEN INTERSTITIALS; HYDROSTATIC STRAIN; INTERSTITIAL HYDROGEN; POLYCRYSTALLINE; SHEAR MODULUS; SLIP PLANE; STRENGTH REDUCTION;

CALCULATIONS; DENSITY FUNCTIONAL THEORY; ELASTIC CONSTANTS; ELASTICITY; HYDRAULICS; HYDRODYNAMICS; HYDROGEN; HYDROGEN EMBRITTLEMENT; IRON; SHEAR STRAIN; STRAIN MEASUREMENT;

ELASTIC MODULI;

EID: 79955982081     PISSN: 13596454     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.actamat.2011.03.041     Document Type: Article

References (74)

1. R.A. Oriani Corrosion 43 1987 390
2. J.P. Hirth Metall Trans A 11 1980 861
3. A.R. Troiano Am Soc Metal 52 1960 54
4. R.A. Oriani, and P.H. Josephic Acta Metall 25 1977 979
5. M.S. Daw, and M.I. Baskes Phys Rev Lett 50 1983 1285
6. Y. Tateyama, and T. Ohno ISIJ Int 43 2003 573
7. Y. Tateyama, and T. Ohno Phys Rev B 67 2003 174105
8. C.D. Beachem Metall Trans A 3 1972 437
9. H.K. Birnbaum, and P. Sofronis Mater Sci Eng A176 1994 191
10. I.M. Robertson Eng Fract Mech 68 2001 671
11. A.H. Cottrell, and B.A. Bilby Proc Phys Soc 62 1949 49
12. P. Novak, R. Yuan, B.P. Somerday, P. Sofronis, and R.O. Ritchie J Mech Phys Solids 58 2010 206
13. Gerberich WW, Stauffer DD, Sofronis P. A coexistent view of hydrogen effects on mechanical behavior of crystals: HELP and HEDE. In: Somerday B, Sofronis P, Jones R, editors. Effects of hydrogen on materials, ASM international, Materials Park, OH, 2009, p. 38.
14. A. Barnoush, and H. Vehoff Acta Mater 58 2010 5274
15. R. Kirchheim Scr. Mater 62 2010 67
16. D.E. Jiang, and E.A. Carter Phys Rev B 70 2004 064102
17. J. Sanchez, J. Fullea, C. Andrade, and P.L. de Andres Phys Rev B 78 2008 014113
18. J. Sanchez, J. Fullea, M.C. Andrade, and P.L. de Andres Phys Rev B 81 2010 132102
19. S. Taketomi, R. Matsumoto, and N. Miyazaki Acta Mater 56 2008 3761
20. A. Ramasubramaniam, M. Itakura, M. Ortiz, and E.A. Carter J Mater Res 23 2008 2757
21. C.S. Becquart, C. Domain, U. Sarkar, A. DeBacker, and M. Hou J Nucl Mater 403 2010 75
22. E. Clouet, S. Garruchet, H. Nguyen, M. Perez, and C.S. Becquart Acta Mater 56 2008 3450
23. V.G. Gavriljuk, V.N. Shivanyuk, and B.D. Shanina Acta Mater 53 2005 5017
24. T.-Y. Zhang, F.-X. Jiang, W.-Y. Chu, and C.-M. Hsiao Metall Trans A 16 A 1985 1655
25. M. Ortiz, and J. Ovejero-Garcia J Mater Sci 27 1992 6777
26. G. Kresse, and J. Hafner Phys Rev B 48 1993 13115
27. G. Kresse, and J. Furthmüller Comput Mater Sci 6 1996 15
28. G. Kresse, and J. Furthmüller Phys Rev B 54 1996 11169
29. P. Blöchl Phys Rev B 50 1994 17953
30. G. Kresse, and D. Joubert Phys Rev B 59 1999 1758
31. J.P. Perdew, and Y. Wang Phys Rev B 45 1991 13244
32. S.H. Vosko, L. Wilk, and M. Nusair Can J Phys 58 1980 1200
33. J.P. Perdew, K. Burke, and M. Ernzerhof Phys Rev Lett 77 1996 3865
34. T.C. Leung, C.T. Chan, and B.N. Harmon Phys Rev B 44 1991 2923
35. M. Cerny, J. Pokluda, M. Sob, M. Friak, and P. Sandera Phys Rev B 67 2003 035116
36. P.E. Blöchl, O. Jepsen, and O.K. Andersen Phys Rev B 49 1994 16223
37. F.D. Murnaghan Proc Natl Acad Sci USA 30 1944 244
38. H.C. Herper, E. Hoffmann, and P. Entel Phys Rev B 60 1999 3839
39. D.M. Clatterbuck, D.C. Chrzan, and J.W. Morris Acta Mater 51 2003 2271
40. L. Stixrude, R.E. Cohen, and D.J. Singh Phys Rev B 50 1994 6442
41. X. Sha, and R.E. Cohen Phys Rev B 73 2006 104303
42. J.A. Rayne, and B.S. Chandrasekhar Phys Rev 122 1961 1714
43. M. Acet, H. Zahres, E.F. Wassermann, and W. Pepperhoff Phys Rev B 49 1994 6012
44. F. Birch Phys Rev 71 1947 809
45. D.C. Wallace, Thermodynamics of crystals, Dover; 1972.
46. T.H.K. Barron, and M.L. Klein Proc Phys Soc 85 1965 523
47. M.W. Guinan, and D.N. Beshers J Phys Chem Solids 29 1968 541
48. S. Klotz, and M. Braden Phys Rev Lett 85 2000 3209
49. A.K. Singh, H.K. Mao, J. Shu, and R.J. Hemley Phys Rev Lett 80 1998 2157
50. H. Kimizuka, S. Ogata, J. Li, and Y. Shibutani Phys Rev B 75 2007 054109
51. J. Wang, J. Li, S. Yip, S. Phillpot, and D. Wolf Phys Rev B 52 1995 12627
52. H. Ma, S.L. Qiu, and P.M. Marcus Phys Rev B 66 2002 024113
53. P.M. Marcus, H. Ma, and S.L. Qiu J Phys: Condens Mater 14 2002 L525
54. P.M. Marcus, and S.L. Qiu J Phys: Condens Mater 21 2009 115401
55. K. Caspersen, A. Lew, M. Ortiz, and E.A. Carter Phys Rev Lett 93 2004 115501
56. X. Sha, and R.E. Cohen Phys Rev B 74 2006 214111
57. L. Vocadlo, G.A. de Wijs, G. Kresse, M. Gillan, and G.D. Price Faraday Discuss 106 1997 205
58. J.J. Adams, D.S. Agosta, R.G. Leisure, and H. Ledbetter J Appl Phys 100 2006
59. P. Söderlind, J.A. Moriarty, and J.M. Wills Phys Rev B 53 1996 14063
60. D.N. Beshers J Appl Phys 36 1965 290
61. M.J. Mehl, J.E. Osburn, D.A. Papaconstantopoulos, and B.M. Klein Phys Rev B 41 1990 10311
62. S. Taketomi, R. Matsumoto, and N. Miyazaki Int J Mech Sci 52 2010 334
63. J.O. Bockris, W. Beck, M.A. Genshaw, P.K. Subramanyan, and F.S. Williams Acta Metall 19 1971 1209
64. O. Buck, L.A. Ahlberg, L.J. Graham, G.A. Alers, C.A. Wert, and K.C. Hsieh Phys Status Solidi (a) 55 1979 223
65. G.R. Speich, A.J. Schwoeble, and W.C. Leslie Metall Trans 3 1972 2031
66. R. Hill J Mech Phys Solids 11 1963 357
67. E. Lunarska, A. Zielinski, and M. Smialowski Acta Metall 25 1977 305
68. H. Matsui, H. Kimura, and S. Moriya Mater Sci Eng 40 1979 207
69. Y. Murakami, T. Kanezaki, and Y. Mine Metall Mater Trans A 41 A 2010 2548
70. D. Hull, and D.J. Bacon Introduction to dislocations 4th ed. 2001 Butterworth Heinemann
71. J.P. Hirth, and J. Lothe Theory of dislocations 2nd ed. 1992 Krieger Pub. Co.
72. J. Turley, and G. Sines J Phys D: Appl Phys 4 1971 264
73. T. Hammerschmidt, P. Kratzer, and M. Scheffler Phys Rev B 75 2007 235328
74. D. Psiachos, T. Hammerschmidt, R. Drautz; in press.