Modeling the deformation of FCC Nickel Nanowires which contain hydrogen atoms

In this study involving the method of molecular dynamics were studied the processes of structural-energetical transformations observed during the deformation of the FCC Ni nanowires containing hydrogen atoms in octahedral and tetrahedral pores.

Structural-energetic changes taking place in nanowires of the ordered metal of Ni with FCC crystal lattice under the influence of uniaxial tension deformation in the directions were studied by the method of molecular dynamics.

We studied the graphs behavior «stored energy - time of deformation». In the graph four stages of deformation: quasi-elastic deformation (I), plastic deformation (II), flow (III) and fracture (IV) were determined.

The initial stage (I) — quasi-elastic deformation, characterized by small displacements of atoms take place and the defects are not observed. In the given section of the graph, the stored energy according to a parabolic law. The first stage comes to the end at the point of energy bifurcation. The second and third stages correspond to different types of plastic deformation.

The feature of structural transformations in Ni nanowires containing hydrogen is appearance on the stage of plastic deformation globular (spherical) formations consisting of hydrogen atoms. The results showed a higher max strength value for Ni nanowires containing hydrogen as compared with the results previously obtained for Ni nanowires without hydrogen [1].

The study was partially supported by RFBR, research projects №№ 15-48-04127 r_sibir_a, 14-08-90416 Ukr_a, 15-58-04033 Bel_mol_a.

[1]. Starostenkov M.D., Yashin A.V., Sinitca N.V., Dudnik E.A. Atomic mechanisms of structural reconstruction of FCC metallic nanowires in the process of tension deformation, In proceedings: 12th International Conference on Fracture 2009, ICF-12. 2009. PP. 1213-1221.