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.
Highlights
Absolute values of surface energy and surface stress of solids are hardly accessible by experiment
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
Langmiur[9] pointed out already a century ago that rising thermal agitation of atoms in solids would lead to a reduced work of creation of surface, its temperature dependence and that of the surface stress are still largely unknown in the absence of direct measurements
Summary
Absolute values of surface energy and surface stress of solids are hardly accessible by experiment. 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.
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