Thermal surface free energy and stress of iron
2015 (English)In: Scientific Reports, ISSN 2045-2322, E-ISSN 2045-2322, Vol. 5, 14860Article in journal (Refereed) Published
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
IdentifiersURN: urn:nbn:se:kth:diva-175909DOI: 10.1038/srep14860ISI: 000362277400002PubMedID: 26439916ScopusID: 2-s2.0-84943279547OAI: oai:DiVA.org:kth-175909DiVA: diva2:867152
FunderSwedish Research CouncilSwedish Foundation for Strategic Research
QC 201511042015-11-042015-10-262015-11-04Bibliographically approved