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Thermal surface free energy and stress of iron
Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden..
Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden..
Pohang Univ Sci & Technol, Grad Inst Ferrous Technol, Pohang 790784, South Korea..
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2015 (English)In: Scientific Reports, ISSN 2045-2322, E-ISSN 2045-2322, Vol. 5, 14860Article in journal (Refereed) Published
Abstract [en]

Absolute values of surface energy and surface stress of solids are hardly accessible by experiment. Here, we investigate the temperature dependence of both parameters for the (001) and (110) surface facets of body-centered cubic Fe from first-principles modeling taking into account vibrational, electronic, and magnetic degrees of freedom. The monotonic decrease of the surface energies of both facets with increasing temperature is mostly due to lattice vibrations and magnetic disorder. The surface stresses exhibit nonmonotonic behaviors resulting in a strongly temperature dependent excess surface stress and surface stress anisotropy.

Place, publisher, year, edition, pages
2015. Vol. 5, 14860
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-265676DOI: 10.1038/srep14860ISI: 000362277400002PubMedID: 26439916OAI: oai:DiVA.org:uu-265676DiVA: diva2:867613
Funder
Swedish Research CouncilSwedish Foundation for Strategic Research
Available from: 2015-11-05 Created: 2015-11-02 Last updated: 2017-12-01Bibliographically approved

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