title: Thermal surface free energy and stress of iron.
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.
authors.affiliation: Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, Stockholm SE-10044, Sweden.
authors.forename: Stephan
authors.initials: S
authors.lastname: Schönecker
authors.affiliation: Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, Stockholm SE-10044, Sweden.
authors.forename: Xiaoqing
authors.initials: X
authors.lastname: Li
authors.affiliation: Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, Stockholm SE-10044, Sweden.|Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, Box 516, SE-75120, Uppsala, Sweden.
authors.forename: Börje
authors.initials: B
authors.lastname: Johansson
authors.affiliation: Graduate Institute of Ferrous Technology, Pohang University of Science and Technology, Pohang 790-784, Korea.
authors.forename: Se Kyun
authors.initials: SK
authors.lastname: Kwon
authors.affiliation: Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, Stockholm SE-10044, Sweden.|Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, Box 516, SE-75120, Uppsala, Sweden.|Research Institute for Solid State Physics and Optics, Wigner Research Center for Physics, Budapest H-1525, P.O. Box 49, Hungary.
authors.forename: Levente
authors.initials: L
authors.lastname: Vitos