Surface discrete breathers in Pt3Al intermetallic alloy

•Pt3Al intermetallic alloy supports near-surface discrete breathers (DB).•Properies of DB depend on surface orientation and termination.•DB can localize energy about 1 eV.•DB can help to overcome potential barriers for structure transformations. It is known that defect-free crystals can support spat...

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Bibliographic Details
Published inSurface science Vol. 679; pp. 1 - 5
Main Authors Zakharov, P.V., Korznikova, E.A., Dmitriev, S.V., Ekomasov, E.G., Zhou, K.
Format Journal Article
LanguageEnglish
Published Amsterdam Elsevier B.V 01.01.2019
Elsevier BV
Subjects
Breathers
Chemical reactions
Crystal defects
Crystal surfaces
Crystals
Excitation spectra
Intermetallic compounds
Molecular dynamics
Potential barriers
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Summary:•Pt3Al intermetallic alloy supports near-surface discrete breathers (DB).•Properies of DB depend on surface orientation and termination.•DB can localize energy about 1 eV.•DB can help to overcome potential barriers for structure transformations. It is known that defect-free crystals can support spatially localized, large amplitude vibrational modes with frequencies outside the linear phonon spectrum. Such excitations are called discrete breathers (DB) or intrinsic localized modes. So far, for 3D crystals DB were considered only in the bulk. In the present molecular dynamics study, for the first time, we demonstrate that DB can be excited at the low Miller indices surfaces of the Pt3Al intermetallic alloy. It is shown that properties of the DB depend essentially on the surface orientation and termination, as well as on DB polarization. The study of DB at crystal surfaces is important because they can localize energy of order of 1 eV, which can reduce the potential barrier for local structure transformation or a chemical reaction. [Display omitted]
ISSN:0039-6028
1879-2758
DOI:10.1016/j.susc.2018.08.011