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A Comparative Study on Hydrogen Diffusion in Amorphous and Crystalline Metals Using a Molecular Dynamics Simulation

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Abstract

A comparative study on hydrogen diffusion in amorphous and simple crystalline structures has been carried out using molecular dynamics simulations. The Cu-Zr bulk metallic glass (BMG) system is selected as the model material and a modified embedded-atom method (MEAM) interatomic potential for the Cu-Zr-H ternary system is developed for the atomistic simulation. It is found that the diffusivity of hydrogen in amorphous alloys is lower than that in open structured crystals but higher than that in close-packed crystals. The hydrogen diffusion in amorphous alloys is strongly hydrogen concentration dependent compared to crystals, increasing as the hydrogen content increases, and the Arrhenius plot of hydrogen diffusion in amorphous alloys shows an upward curvature. The reasons to rationalize all the findings are discussed based on the variety of energy state and migration energy barrier for interstitial sites in amorphous alloys.

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References

  1. M. Ahmadzadeh and B. Cantor: J. Non-Cryst. Solids, 1981, vol. 43, pp. 189–219.

    Google Scholar 

  2. R. Kirchheim, F. Sommer, and G. Schluckebier: Acta Metall., 1982, vol. 30, pp. 1059–68.

    Google Scholar 

  3. R. Kirchheim: Acta Metall., 1982, vol. 30, pp. 1069–78.

    Google Scholar 

  4. P.M. Richards: Phys. Rev. B, 1983, vol. 27, pp. 2059–72.

    Google Scholar 

  5. R. Kirchheim and U. Stolz: Acta Metall., 1987, vol. 35, pp. 281–91.

    Google Scholar 

  6. J.-J. Lin and T.-P. Perng: Metall. Mater. Trans. A, 1995, vol. 26A, pp. 191–96.

    Google Scholar 

  7. N. Eliaz and D. Eliezer: Adv. Perform. Mater., 1999, vol. 6, pp. 5–31.

    Google Scholar 

  8. N. Eliaz and D. Eliezer: Metall. Mater. Trans. A, 2000, vol. 31A, pp. 2517–26.

    Google Scholar 

  9. S. Hao and D.S. Sholl: Energy Environ. Sci., 2008, vol. 1, pp. 175–83.

    Google Scholar 

  10. S. Hao and D.S. Sholl: J. Membr. Sci., 2010, vol. 350, pp. 402–09.

    Google Scholar 

  11. J.J. Rush, J.M. Rowe, and A.J. Maeland: J. Phys. F Met. Phys., 1980, vol. 10, pp. L283–85.

    Google Scholar 

  12. Y.S. Lee and D.A. Stevenson: J. Non-Cryst. Solids, 1985, vol. 72, pp. 249–66.

    Google Scholar 

  13. J.J. Kim and D.A. Stevenson: J. Non-Cryst. Solids, 1988, vol. 101, pp. 187–97.

    Google Scholar 

  14. Y. Sakamoto, K. Takao, and K. Baba: Mater. Sci. Eng., 1988, vol. 97, pp. 437–40.

    Google Scholar 

  15. J.-J. Lin and T.-P. Perng: Acta Metall. Mater., 1991, vol. 39, pp. 1101–09.

    Google Scholar 

  16. D.S. dos Santos and P.E.V. de Miranda: Int. J. Hydrogen Energy, 1998, vol. 23, pp. 1011–17.

    Google Scholar 

  17. N.H. Goo and K.S. Lee: Int. J. Hydrogen Energy, 2002, vol. 27, pp. 433–38.

    Google Scholar 

  18. R.C. Bowman Jr., A.J. Maeland, and W.-K. Rhim: Phys. Rev. B, 1982, vol. 26, pp. 6362–78.

    Google Scholar 

  19. R.C. Bowman Jr., A.J. Maeland, and W.L. Johnson: Solid State Commun., 1983, vol. 47, pp. 779–82.

    Google Scholar 

  20. Y. Limoge and J.L. Bocquet: Acta Metall., 1988, vol. 36, pp. 1717–22.

    Google Scholar 

  21. A.B. Gritsenko, L.A. Andreyev, and D.K. Belashchenko: Phys. Met. Metall., 1989, vol. 67, pp. 136–42.

    Google Scholar 

  22. N. Eliaz, D. Fuks, and D. Eliezer: Mater. Lett., 1999, vol. 39, pp. 255–59.

    Google Scholar 

  23. N. Eliaz, D. Fuks, and D. Eliezer: Acta Mater., 1999, vol. 47, pp. 2981–89.

    Google Scholar 

  24. P.K. Hung, P.N. Nguyen, and T.V. Mung: J. Non-Cryst. Solids, 2010, vol. 356, pp. 1262–66.

    Google Scholar 

  25. Y. Limoge and J.L. Bocquet: Phys. Rev. Lett., 1990, vol. 65, pp. 60–3.

    Google Scholar 

  26. K. Mussawisade, T. Wichmann, and K.W. Kehr: J. Phys. Condens. Matter., 1997, vol. 9, pp. 1181–89.

    Google Scholar 

  27. S. Hara, K. Sakaki, N. Itoh, H.-M. Kimura, K. Asami, and A. Inoue: J. Membr. Sci., 2000, vol. 164, pp. 289–94.

    Google Scholar 

  28. S. Hara, N. Hatakeyama, N. Itoh, H.-M. Kimura, and A. Inoue: J. Membr. Sci., 2003, vol. 211, pp. 149–56.

    Google Scholar 

  29. S.-M. Kim, D. Chandra, N.K. Pal, M.D. Dolan, W.-M. Chien, A. Talekar, J. Lamb, S.N. Paglieri, and T.B. Flanagan: Int. J. Hydrogen Energy, 2012, vol. 37, pp. 3904–13.

    Google Scholar 

  30. Y.-I. Wang, J.-Y. Suh, Y.-S. Lee, J.-H. Shim, E. Fleury, Y.W. Cho, and S.-U. Koh: J. Membr Sci., 2013, vol. 436, pp. 195–201.

    Google Scholar 

  31. J.W. Phair and R. Donelson: Ind. Eng. Chem. Res., 2006, vol. 45, pp. 5657–74.

    Google Scholar 

  32. M.D. Dolan, N.C. Dave, A.Y. Ilyushechkin, L.D. Morpeth, and K.G. McLennan: J. Membr. Sci., 2006, vol. 285, pp. 30–55.

    Google Scholar 

  33. N.W. Ockwig and T.M. Nenoff: Chem. Rev., 2007, vol. 107, pp. 4078–4110.

    Google Scholar 

  34. S.N. Paglieri and J.D. Way: Sep. Purif. Methods, 2002, vol. 31, pp. 1–169.

    Google Scholar 

  35. A.S. Clarke and J.D. Wiley: Phys. Rev. B, 1987, vol. 35, pp. 7350–56.

    Google Scholar 

  36. Y. Takagi and K. Kawamura: Trans. Jpn. Inst. Met., 1981, vol. 22, pp. 677–85.

    Google Scholar 

  37. F.K. Hung and D.K. Belashchenko: Russ. Metall., 1990, vol. 3, pp. 201–05.

    Google Scholar 

  38. A. Santoro, A. Maeland, and J.J. Rush: Acta Cryst. B, 1978, vol. 34, pp. 3059–62.

    Google Scholar 

  39. F.E. Spada, R.C. Bowman Jr., and J.S. Cantrell: J. Less-Common Met., 1987, vol. 129, pp. 197–205.

    Google Scholar 

  40. O.J. Kwon, Y.C. Kim, K.B. Kim, Y.K. Lee, and E. Fleury; Met. Mater. Int., 2006, vol. 12, pp. 207–12.

    Google Scholar 

  41. E.M. Carvalho and I.R. Harris: J. Mater. Sci., 1980, vol. 15, pp. 1224–30.

    Google Scholar 

  42. M.N. Nevitt and J.W. Downey: Trans. TMS-AIME, 1962, vol. 224, pp. 195–96.

    Google Scholar 

  43. W.Y. Wang, S.L. Shang, H.Z. Fang, H. Zhang, Y. Wang, S.N. Mathaudhu, X.D. Hui, and Z.-K. Liu: Metall. Mater. Trans. A, 2012, vol. 43A, pp. 3471–80.

    Google Scholar 

  44. C.P. Flynn and A.M. Stoneham: Phys. Rev. B, 1970, vol. 1, pp. 3966–78.

    Google Scholar 

  45. B.-J. Lee and M.I. Baskes: Phys. Rev. B, 2000, vol. 62, pp. 8564–67.

    Google Scholar 

  46. B.-J. Lee, M.I. Baskes, H.C. Kim, and Y.K. Cho: Phys. Rev. B, 2001, vol. 64, p. 184102.

    Google Scholar 

  47. B.-J. Lee, J.-H. Shim, and M.I. Baskes: Phys. Rev. B, 2003, vol. 68, p. 144112.

    Google Scholar 

  48. B.-J. Lee, W.-S. Ko, H.-K. Kim, and E.-H. Kim: CALPHAD, 2010, vol. 34, pp. 510–22.

    Google Scholar 

  49. M.I. Baskes: Phys. Rev. B, 1992, vol. 46, pp. 2727–42.

    Google Scholar 

  50. M.S. Daw and M.I. Baskes: Phys. Rev. Lett., 1983, vol. 50, pp. 1285–88.

    Google Scholar 

  51. M.S. Daw and M.I. Baskes: Phys. Rev. B, 1984, vol. 29, pp. 6443–53.

    Google Scholar 

  52. S.M. Foiles, M.I. Baskes, and M.S. Daw: Phys. Rev. B, 1986, vol. 33, pp. 7983–91.

    Google Scholar 

  53. Y.-M. Kim, B.-J. Lee, and M.I. Baskes: Phys. Rev. B, 2006, vol. 74, p. 014101.

    Google Scholar 

  54. Y.-M. Kim and B.-J. Lee: J. Mater. Res., 2008, vol. 23, pp. 1095–1104.

    Google Scholar 

  55. B.-J. Lee and J.-W. Jang: Acta Mater., 2007, vol. 55, pp. 6779–88.

    Google Scholar 

  56. W.-S. Ko, J.-H. Shim, and B.-J. Lee: J. Mater. Res., 2011, vol. 26, pp. 1552–60.

    Google Scholar 

  57. J.-H. Shim, Y.-S. Lee, E. Fleury, Y.W. Cho, W.-S. Ko, and B.-J. Lee: CALPHAD, 2011, vol. 35, pp. 302–07.

    Google Scholar 

  58. J.H. Rose, J.R. Smith, F. Guinea, and Ferrante: Phys. Rev. B, 1984, vol. 29, pp. 2963–69.

  59. M.I. Baskes: Mater. Chem. Phys., 1997, vol. 50, pp. 152–58.

    Google Scholar 

  60. H.-K. Kim, W.-S. Jung, and B.-J. Lee: Acta Mater., 2009, vol. 57, pp. 3140–47.

    Google Scholar 

  61. W. Eichenauer and A. Pebler: Z. Metallkd., 1957, vol. 48, pp. 373–78.

    Google Scholar 

  62. W.Eichenauer, W.Löser, and H.Witte: Z. Metallkd., 1965, vol. 56, pp. 287–93.

    Google Scholar 

  63. C.L. Thomas: Trans. TMS-AIME, 1967, vol. 239, pp. 485–90.

    Google Scholar 

  64. R.B. McLellan: J. Phys. Chem. Solids, 1973, vol. 34, pp. 1137–41.

    Google Scholar 

  65. W.R. Wampler, T. Schober, and B. Lengeler: Philos. Mag., 1976, vol. 34, pp. 129–41.

    Google Scholar 

  66. L. Katz, M. Guinan, and R.J. Borg: Phys. Rev. B, 1971, vol. 4, pp. 330–41.

    Google Scholar 

  67. J.P. Bugeat and E. Ligeon: Phys. Lett. A, 1979, vol. 71, pp. 93–96.

    Google Scholar 

  68. Y. Sakamoto and K. Takao: J. Jpn. Inst. Met., 1982, vol. 46, pp. 285–90.

    Google Scholar 

  69. T. Ishikawa and R.B. McLellan: J. Phys. Chem. Solids, 1985, vol. 46, pp. 445–47.

    Google Scholar 

  70. P. Dantzer, W. Luo, T.B. Flanagan, and J.D. Clewley: Metall. Trans. A, 1993, vol. 24A, pp. 1471–79.

    Google Scholar 

  71. C. Domain, R. Besson, and A. Legris: Acta Mater., 2002, vol. 50, pp. 3513–26.

    Google Scholar 

  72. E.A. Gulbransen and K.F. Andrew: Trans. AIME, 1955, vol. 203, pp. 136–44.

    Google Scholar 

  73. D.G. Westlake: J. Nucl. Mater., 1962, vol. 7, pp. 346–47.

    Google Scholar 

  74. F. Ricca and T.A. Giorgi: J. Phys. Chem., 1967, vol. 71, pp. 3627–31.

    Google Scholar 

  75. Y.V. Vinokurov and P.M. Mogutnov: Russ. J. Phys. Chem., 1979, vol. 53, pp. 1273–76.

    Google Scholar 

  76. Y. Ohta, S. Naito, M. Mabuchi, and T. Hashino: J Phys F Met. Phys., 1986, vol. 16, pp. 1173–79.

    Google Scholar 

  77. Y. Udagawa, M. Yamaguchi, H. Abe, N. Sekimura, and Y. Fuketa: Acta Mater., 2010, vol. 58, pp. 3927–38.

    Google Scholar 

  78. C.M. Schwartz and M.W. Mallett: Trans. ASM, 1954, vol. 46, pp. 640–54.

    Google Scholar 

  79. E.A. Gulbransen and K.F. Andrew: J. Electrochem. Soc., 1954, vol. 101, pp. 560–66.

    Google Scholar 

  80. M.W. Mallett and W.M. Albrecht: J. Electrochem. Soc., 1957, vol. 104, pp. 142–46.

    Google Scholar 

  81. M. Someno: J. Jpn. Inst. Met., 1960, vol. 24, pp. 249–53.

    Google Scholar 

  82. J.J. Kearns: J. Nucl. Mater., 1972, vol. 43, pp. 330–38.

    Google Scholar 

  83. F.M. Mazzolai and J. Ryll-Nardzewski: J. Less-Common Met., 1976, vol. 49, pp. 323–27.

    Google Scholar 

  84. S. Ukita, H. Ohtani, and M. Hasebe: J. Jpn. Inst. Met., 2007, vol. 71, pp. 721–29.

    Google Scholar 

  85. A. Sieverts and A. Gotta: Ann. Chem. Liebigs, 1927, vol. 453, pp. 289–97.

    Google Scholar 

  86. J.A. Goedkoop and A.F. Andresen: Acta Cryst., 1955, vol. 8, pp. 118–19.

    Google Scholar 

  87. J.C. Warf: J. Inorg. Nucl. Chem., 1966, vol. 28, pp. 1031–33.

    Google Scholar 

  88. M. Tkacz, S. Majchrzak, and B. Baranowski: Z. Phys. Chem., 1989, vol. 163, pp. 467–68.

    Google Scholar 

  89. R. Burtovyy, E. Utzig, and M. Tkacz: Thermochim. Acta, 2000, vol. 363, pp. 157–63.

    Google Scholar 

  90. R. Quijano, R. de Coss, and D.J. Singh: Phys. Rev. B, 2009, vol. 80, p. 184103.

    Google Scholar 

  91. R.C. Bowman Jr., B.D. Craft, J.S. Cantrell, and E.L. Venturini: Phys. Rev. B, 1985, vol. 31, pp. 5604–15.

    Google Scholar 

  92. H.E. Flotow and D.W. Osborne: J. Chem. Phys., 1961, vol. 34, pp. 1418–25.

    Google Scholar 

  93. D.R. Fredrickson, R.L. Nuttall, H.E. Flotow, and W.N. Hubbard: J. Phys. Chem., 1963, vol. 67, pp. 1506–69.

    Google Scholar 

  94. A.G. Turnbull: Aust. J. Chem., 1964, vol. 17, pp. 1063–71.

    Google Scholar 

  95. W. Wolf and P. Herzig: J. Phys. Condens. Matter., 2000, vol. 12, pp. 4535–51.

    Google Scholar 

  96. O.M. Barabash and Y.N. Koval: Phase Diagrams of Binary Copper Alloys, P.R. Subramanian, ed., ASM International, Materials Park, 1994, p. 199.

  97. E. Zuzek, J.P. Abriata, A. San-Martin, and F.D. Manchester: Phase Diagrams of Binary Hydrogen Alloys, F.D. Manchester, ed., ASM International, Materials Park, 2000, pp. 309–22.

  98. L.E. Sutton, ed.: Table of Interatomic Distances and Configuration in Molecules and Ions, Supplement 1956–1959, Special publication No. 18, p. S6s, The Chemical Society, London, 1965.

  99. G. Kresse and J. Hafner: Phys. Rev. B, 1993, vol. 47, pp. 558–61.

    Google Scholar 

  100. G. Kresse and J. Hafner: Phys. Rev. B, 1994, vol. 49, pp. 14251–69.

    Google Scholar 

  101. G. Kresse and J. Furthmüller: Comput. Mater. Sci., 1996, vol. 6, pp. 15–50.

    Google Scholar 

  102. G. Kresse and J. Furthmüller: Phys. Rev. B, 1996, vol. 54, pp. 11169–86.

    Google Scholar 

  103. J.P. Perdew, K. Burke, and M. Ernzerhof: Phys. Rev. Lett., 1996, vol. 77, pp. 3865–68.

    Google Scholar 

  104. P.E. Blöchl: Phys. Rev. B, 1994, vol. 50, pp. 17953–79.

    Google Scholar 

  105. G. Kresse and D. Joubert: Phys. Rev. B, 1999, vol. 59, pp. 1758–75.

    Google Scholar 

  106. K.-H. Kang, K.-W. Park, J.-C. Lee, E. Fleury, and B.-J. Lee: Acta Mater., 2011, vol. 59, pp. 805–11.

    Google Scholar 

  107. J.L. Finney: Nature, 1977, vol. 266, pp. 309–14.

    Google Scholar 

  108. P. Kowalczyk, P.A. Gauden, A.P. Terzyk, and S.K. Bhatia: Langmuir, 2007, vol. 23, pp. 3666–72.

    Google Scholar 

  109. T.E. Markland, S. Habershon, and D.E. Manolopoulos: J. Chem. Phys., 2008, vol. 128, p. 194506.

    Google Scholar 

  110. F. Calvo and D. Costa: J. Chem. Theory Comput., 2010, vol. 6, pp. 508–16.

    Google Scholar 

  111. B. Bhatia and D.S. Sholl: Phys. Rev. B, 2005, vol. 72, p. 224302.

    Google Scholar 

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Acknowledgments

This work has been supported by the Korea Institute of Science and Technology (2E22742) and the National Research Foundation (Grant No. 2011-0010033).

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  1. Department of Materials Science and Engineering, Pohang University of Science and Technology (POSTECH), Pohang, 790-784, Republic of Korea

    Byeong-Moon Lee (Ph.D. Student) & Byeong-Joo Lee (Professor)

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Manuscript submitted July 31, 2013.

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Lee, BM., Lee, BJ. A Comparative Study on Hydrogen Diffusion in Amorphous and Crystalline Metals Using a Molecular Dynamics Simulation. Metall Mater Trans A 45, 2906–2915 (2014). https://doi.org/10.1007/s11661-014-2230-4

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