Statistical analysis of Ni nanowires breaking processes: a numerical simulation study

TL;DR

This study uses molecular dynamics simulations to analyze the breaking behavior of Ni nanowires, revealing how temperature, size, and orientation influence their structural evolution and rupture mechanisms.

Contribution

It provides a comprehensive statistical analysis of Ni nanowire rupture, highlighting the effects of size, temperature, and crystallographic orientation on breaking processes and atomic configurations.

Findings

Different breaking behaviors for various orientations and sizes.

Presence of long staggered pentagonal Ni wires during rupture.

Size and temperature significantly influence nanowire breaking mechanisms.

Abstract

A statistical analysis of the breaking behavior of Ni nanowires is presented. Using molecular dynamic simulations, we have determined the time evolution of both the nanowire atomic structure and its minimum cross section (Sm(t)). Accumulating thousands of independent breaking events, Sm histograms are built and used to study the influence of the temperature, the crystalline stretching direction and the initial nanowire size. The proportion of monomers, dimers and more complex structures at the latest stages of the breaking process are calculated, finding important differences among results obtained for different nanowire orientations and sizes. Three main cases have been observed. (A) [111] stretching direction and large nanowire sizes: the wire evolves from more complex structures to monomers and dimers prior its rupture; well ordered structures is presented during the breaking process. (B) Large nanowires stretched along the [100] and [110] directions: the system mainly breaks from complex structures (low probability of finding monomers and dimers), having disordered regions during their breakage; at room temperature, a huge histogram peak around Sm=5 appears, showing the presence of long staggered pentagonal Ni wires with ...-5-1-5-... structure. (C) Initial wire size is small: strong size effects independently on the temperature and stretching direction. Finally, the local structure around monomers and dimmers do not depend on the stretching direction. These configurations differ from those usually chosen in static studies of conductance.