Statistical Molecular Dynamics Study of (111) and (100) Ni Nanocontacts: Evidences of Pentagonal Nanowires

[摘要] We present molecular dynamics calculations on the evolution of Ni nanowires stretched alongthe (111) and (100) directions, and at two different temperatures. Using a methodology similarto that required to build experimental conductance histograms, we construct minimum crosssectionhistogramsH(Sm). These histograms are useful to understand the type of favorable atomic configurations appearing during the nanowire breakage. We have found that minimum crosssectionhistograms obtained for (111) and (100) stretching directions are rather different. Whenthe nanowire is stretched along the (111) direction, monomer and dimer-like configurations appear,giving rise to well-defined peaks inH(Sm). On the contrary, (100) nanowire stretching presents adifferent breaking pattern. In particular, we have found, with high probability, the formation ofstaggered pentagonal nanowires, as it has been reported for other metallic species.

[学科分类] 材料工程