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The surface energy and stress of metals
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0001-9317-6205
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2018 (English)In: Surface Science, ISSN 0039-6028, E-ISSN 1879-2758, Vol. 674, p. 51-68Article in journal (Refereed) Published
Abstract [en]

We investigated surface properties of metals by performing first-principles calculations. A systematic database was established for the surface relaxation, surface energy (γ), and surface stress (τ) for metallic elements in the periodic table. The surfaces were modeled by multi-layered slab structures along the direction of low-index surfaces. The surface energy γ of simple metals decreases as the atomic number increases in a given group, while the surface stress τ has its minimum in the middle. The transition metal series show parabolic trends for both γ and τ with a dip in the middle. The dip occurs at half-band filling due to a long-range Friedel oscillation of the surface charge density, which induces a strong stability to the Peierls-like transition. In addition, due to magnetic effects, the dips in the 3d metal series are shallower and deeper for γ and τ, respectively, than those of the 4d and 5d metals. The surface stress of the transition metals is typically positive, only Cr and Mn have a negative τ for the (100) surface facet, indicating that they are under compression. The light actinides have an increasing γ trend according to the atomic number. The present work provides a useful and consistent database for the theoretical modelling of surface phenomena.

Place, publisher, year, edition, pages
Elsevier, 2018. Vol. 674, p. 51-68
Keywords [en]
Density-functional theory calculations, Metals, Surface energy, Surface relaxation, Surface stress
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-227516DOI: 10.1016/j.susc.2018.03.008ISI: 000432759200009Scopus ID: 2-s2.0-85045204083OAI: oai:DiVA.org:kth-227516DiVA, id: diva2:1206950
Funder
Swedish Energy AgencyThe Swedish Foundation for International Cooperation in Research and Higher Education (STINT)VINNOVA, 2014-03374Swedish Research CouncilSwedish Foundation for Strategic Research Carl Tryggers foundation
Note

QC 20180518

Available from: 2018-05-18 Created: 2018-05-18 Last updated: 2018-06-13Bibliographically approved

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Schönecker, StephanAhuja, RajeevJohansson, BörjeVitos, Levente

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