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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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
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Abstract 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.
AbstractList 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.
ArticleNumber 14860
Author Vitos, Levente
Kwon, Se Kyun
Johansson, Börje
Li, Xiaoqing
Schönecker, Stephan
Author_xml – sequence: 1
  givenname: Stephan
  surname: Schönecker
  fullname: Schönecker, Stephan
  organization: Department of Materials Science and Engineering, Applied Materials Physics, Royal Institute of Technology
– sequence: 2
  givenname: Xiaoqing
  surname: Li
  fullname: Li, Xiaoqing
  organization: Department of Materials Science and Engineering, Applied Materials Physics, Royal Institute of Technology
– sequence: 3
  givenname: Börje
  surname: Johansson
  fullname: Johansson, Börje
  organization: Department of Materials Science and Engineering, Applied Materials Physics, Royal Institute of Technology, Department of Physics and Astronomy, Division of Materials Theory, Uppsala University
– sequence: 4
  givenname: Se Kyun
  surname: Kwon
  fullname: Kwon, Se Kyun
  organization: Graduate Institute of Ferrous Technology, Pohang University of Science and Technology
– sequence: 5
  givenname: Levente
  surname: Vitos
  fullname: Vitos, Levente
  organization: Department of Materials Science and Engineering, Applied Materials Physics, Royal Institute of Technology, Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, Research Institute for Solid State Physics and Optics, Wigner Research Center for Physics
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Snippet Absolute values of surface energy and surface stress of solids are hardly accessible by experiment. Here, we investigate the temperature dependence of both...
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SubjectTerms 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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Title Thermal surface free energy and stress of iron
URI https://link.springer.com/article/10.1038/srep14860
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