Thermal surface free energy and stress of iron

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, elec...

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Bibliographic Details
Published inScientific reports Vol. 5; no. 1; p. 14860
Main Authors Schönecker, Stephan, Li, Xiaoqing, Johansson, Börje, Kwon, Se Kyun, Vitos, Levente
Format Journal Article
LanguageEnglish
Published London Nature Publishing Group UK 06.10.2015
Nature Publishing Group
Subjects
639/301/1034/1038
639/301/119/544
639/766/119/997
Anisotropy
Approximation
Energy
Free energy
Humanities and Social Sciences
Iron
multidisciplinary
Phase transitions
Physics
Science
Surface properties
Temperature
Temperature effects
Vibrations
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Summary: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.
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ISSN:2045-2322
2045-2322
DOI:10.1038/srep14860