Vibrational behavior of metal nanowires under tensile stress

Abstract

We have investigated the vibrational density of states (VDOS) of a thin Cu nanowire with <100> axial orientation and considered the effect of axial strain. The VDOS are calculated using a real space Green's function approach with the force constant matrices extracted from interaction potential based on the embedded atom method. Results for the vibrational density of states of a strain-free nanowire show quite distinctive characteristics compared to that of a bulk atom, the most striking feature of which is the existence of high frequency modes above the top of the bulk spectrum. We further predict that the low frequency characteristics of the VDOS reveal the quasi-1 dimensional (Q1D) behavior only when the wire is extremely thin.Through decomposition of VDOS into local atoms we also exhibit that while the anomalous increase in low frequency density of states is mainly due to the corner atoms, the enhancement in high frequency modes is primarily moderated by core atoms. We, additionally, find that while the high frequency band above the top of the bulk phonon shifts to higher frequencies, the characteristics at low frequencies remains almost the same upon stretching the nanowire along the axial direction.

Lattice dynamics of endotaxial silicide nanowires

“…The phonon dispersions and PDOS of one-dimensional (1D) nanostructures have been subjects of intensive theoretical studies, predicting features that differ significantly from those in the three-dimensional (3D) counterparts. The most prominent effects are confined bands and band gaps, acoustic modes with nonzero frequencies at q = 0 (q is the phonon wave vector), nonlinear dispersion for small q, and a complex displacement field [16][17][18][19][20][21][22][23][24]. Consequently, anomalies in thermal conductivity [25][26][27][28][29][30][31] and electron-phonon interactions [32][33][34][35] were predicted and strategies for their tailoring in NWs were suggested [36].…”