Interaction of Hydrogen Atom with Edge Dislocation in Pd and Ni


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The energy characteristics of interaction of hydrogen impurity with ½<110> edge dislocation in Pd and Ni were calculated by the method of molecular dynamics. It is shown that the dislocation is effective trap for hydrogen. At the same time the dislocation jogs increases its sorption capacity with respect to hydrogen, but reduces the diffusion mobility of hydrogen along the dislocation. The diffusion of hydrogen atoms in the dislocation region occurs mainly along the dislocation core. The energy of hydrogen migration along the dislocation, as our calculations have shown, is almost two times lower than in a defect-free crystal.


Edited by:

Mikhail D. Starostenkov, Aleksandr I. Potekaev, Sergey V. Dmitriev and Prof. P. Ya. Tabakov




I. V. Zorya et al., "Interaction of Hydrogen Atom with Edge Dislocation in Pd and Ni", Journal of Metastable and Nanocrystalline Materials, Vol. 30, pp. 46-51, 2018

Online since:

January 2018




* - Corresponding Author

[1] Yu.K. Tovbin, E.V. Votyakov, Evaluation of the influence of dissolved hydrogen on mechanical properties of palladium, Physics of the Solid State. 42 (2000) 1192-1195.


[2] A.P. Zakharov (Eds. ), The interaction of hydrogen with metals, Nauka, Moscow, (1987).

[3] G. Alefeld, J. Volkl (Eds. ), Hydrogen in metals, Mir, Moscow, (1981).

[4] M. Starostenkov, G. Poletaev, R. Rakitin, D. Sinyaev, Interdiffusion and order fracture over grain boundaries in the deformed Ni3Al intermetallide, Materials Science Forum. 567-568 (2008) 161-164.


[5] F. Cleri, V. Rosato, Tight-binding potentials for transition metals and alloys, Physical Review B. 48 (1993) 22-33.


[6] G.M. Poletaev, M.D. Starostenkov, S.V. Dmitriev, Interatomic potentials in the systems Pd-H and Ni-H, Materials Physics and Mechanics. 27 (2016) 53-59.

[7] N.A. Kulabukhova, G.M. Poletaev, M.D. Starostenkov, V.V. Kulagina, A.I. Potekaev, A molecular dynamics study of hydrogen-atom diffusion in fcc-metals, Russian Physics Journal. 54 (2012) 1394-1399.


[8] G.M. Poletaev, M.D. Starostenkov, Dynamic collective displacements of atoms in metals and their role in the vacancy mechanism of diffusion, Physics of the Solid State. 51 (2009) 727-732.


[9] G.M. Poletaev, D.V. Novoselova, V.M. Kaygorodova, The causes of formation of the triple junctions of grain boundaries containing excess free volume in fcc metals at crystallization, Solid State Phenomena. 249 (2016) 3-8.


[10] G.M. Poletaev, M.D. Starostenkov, Structural transformations of stacking fault tetrahedra upon the absorption of point defects, Technical Physics Letters. 35 (2009) 1-4.


[11] G. Sicking, M. Glugla, B. Huber, Diffusion of tritium in cold-worked palladium, Berichte der Bunsengesellschaft für physikalische Chemie. 87 (1983) 418-424.


[12] T.A.K. Al-Nahlawia, B.J. Heusera, Estimates of trapping of hydrogen at dislocations in Pd: Suggestions for future SANS experiments, Scripta Metllurgica et Materialia. 32 (1995) 1619-1624.


[13] G.J. Thomas, Hydrogen effects in metals, in: I.M. Bernstein, A.W. Thompson (Eds. ). Effect of Hydrogen on Behavior of Materials, Met. Soc. AIME, N.Y., 1981, pp.77-85.

[14] M.I. Baskes, C.F. Melius, Theoretical study of the trapping and mobility of hydrogen near vacancies, dislocations, and cracks in nickel, Zeitschrift für Physikalische Chemie. 116 (1979) 19-29.


[15] N.A. Kulabukhova, G.M. Poletaev, Molecular dynamics research of sorption properties of point defects with respect to hydrogen in Pd and Ni, Khimicheskaya fizika i mezoskopiya. 15 (2013) 225-229.

[16] O. Mao, J. Du, The hydrogen-dislocation interaction in Fe-0. 5wt%Ti alloy, Chinese Physics Letters. 4 (1987) 9-12.