The Investigation of Nanowires Properties in the Process of Deformation

Abstract

In this work, the authors attempted to consider the influence of the geometry of the crystal lattice on the properties of nanowires, which manifest themselves in the process of uni-axial stretching. This work summarizes and systematizes the results of previous studies of the authors. The first group of samples – are typical FCC metal – Ni3Al. For these nanowires, deformation processes in directions with different packing densities of atoms <100>, <110> and <111> were investigated. The second material group studied was an alloy with the non-cubic symmetry of the element cell CuAu I. Correspondingly, this sample was examined under deformation in directions corresponding to different lengths of the sides of the unit cell, <001> and <010>. All the investigations described in this paper were carried out by molecular dynamics method on three-dimensional models using the Morse's pair potentials.

Modeling the Deformation of FCC Nickel Nanowires which Contain Hydrogen Atoms

“…corresponded to the emergence of new structural defects and the displacements of the nanowire's parts towards each other. Similar situation was noticed during the deformation of nanowire Ni3Al previously simulated by molecular dynamics [4][5][6]. Clusters of hydrogen atoms are formed during plastic deformation.…”

“…5). 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 [5][6]. As can be seen from Fig.…”

“…The following conclusions can be formulated on the basis of the calculations. The results showed a higher value for max strength Ni nanowires containing hydrogen as compared with the results previously obtained for Ni nanowires without hydrogen [5][6]. Structural features and energy transformations in Ni nanowires containing hydrogen, is the appearance at the stage of plastic deformation of globular formations of hydrogen atoms.…”

“…The appearance of clusters of hydrogen atoms affects the atomic displacement processes during deformation led to the increase in the duration of II and III deformation stages (Fig. 1-4) in comparison with the results for nanowires Ni without hydrogen [4][5][6]. At T=900 K pronounced increasing third stage duration (Fig.…”

“…The effects of the energy exchange of the model system with the surrounding medium were included using a special algorithm of velocity scaling -Berendsen thermostat [3]. The thermostat was applied earlier at deformation simulation of the nanowires of FCC [4][5][6] and FCT [7] metals and alloys.…”