Moving discrete breathers in bcc metals V, Fe and W

• Published in: Computational materials science Vol. 98; pp. 88 - 92
• Main Authors: Murzaev, R.T., Kistanov, A.A., Dubinko, V.I., Terentyev, D.A., Dmitriev, S.V.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15.02.2015
• Subjects: Amplitudes; BCC lattice; BCC metals; Breathers; DBS; Discrete breather; Iron; Metal; Molecular dynamics; Noise levels; Nonlinear lattice dynamics; Order disorder; Molecular dynamics; Nonlinear lattice dynamics; Metal; Discrete breather; BCC lattice
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2014.10.061

[Display omitted] •MD simulations suggest that bcc metals such as V, Fe and W support descrete breathers.•Discrete breathers are localized in a close-packed atomic row on a dozen of atoms.•Discrete breather frequency grows with the amplitude and lie above the phonon spectrum. By means of molecular dynamics simulations it is demonstrated that moving discrete breathers (DBs) can be excited in pure bcc metals such as V, Fe and W. For each of the three metals, the following properties of the DBs are estimated: the frequency as the function of amplitude, the degree of spatial localization and the maximum propagation velocity. For the three studied metals, DB frequency lies above the phonon spectrum and increases with increasing DB amplitude. DBs in vanadium are much more spatially localized and robust than in iron and tungsten. Application of the presented results to the DB-induced mechanism of the void ordering under irradiation is discussed.