Spherically localized discrete breathers in bcc metals V and Nb

KA Krylova and IP Lobzenko and AS Semenov and AA Kudreyko and SV Dmitriev, COMPUTATIONAL MATERIALS SCIENCE, 180, 109695 (2020).

DOI: 10.1016/j.commatsci.2020.109695

Discrete breathers (DBs), also called intrinsic localized modes (ILMs), are spatially localized, large-amplitude vibrational modes in nonlinear lattices. Rod-like discrete breathers (DBs) have been reported in fcc Ni and bcc Nb by Haas et al. in 2011 based on molecular dynamics simulations. Here we use a general approach to find new type DBs in bcc V and Nb. In this approach, we firstly find the lattice symmetry dictated exact solutions to the equations of atomic motion in the form of delocalized nonlinear vibrational modes (DNVMs). Secondly, a localizing function with spherical symmetry is imposed over the DNVMs. Parameter of the localizing function is chosen such that the obtained DB has a long lifetime. The results presented in this work demonstrate that pure metals can support a variety of DBs. Interatomic potentials have a strong effect on the DB lifetime. Maximal DB lifetime in V is two orders of magnitude larger than that in Nb. The results of this study are interesting for the theory of DBs, and also they will help to better understand the impact of DBs on the physical properties of metals.

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