Ab initio study of the surface properties of austenitic stainless steel alloys

Tutkimustuotos: Lehtiartikkeli

Tutkijat

Organisaatiot

  • Lappeenranta University of Technology
  • Fritz Haber Institute of the Max Planck Society
  • University of Turku
  • Royal Institute of Technology
  • Uppsala University
  • Hungarian Academy of Sciences

Kuvaus

Using ab initio calculations we investigated the surface energies of paramagnetic Fe1 - c - nCrcNin random alloys within the concentration range of 0.12 ≤ c ≤ 0.32 and 0.04 ≤ n ≤ 0.32. These alloys crystallize mainly in the face centred cubic (fcc) structure and constitute the main building blocks of austenitic stainless steels. It is shown that all alloys have the lowest surface energies along the most close packed crystal orientation, namely the fcc (111) surfaces. The amount of Ni seems to have little effect on the surface energy, while almost all composition-driven change may be attributed to the changes in the Cr content. Within the studied compositional range, the change of the surface energy with the composition is of the order of 10%. Trends of the surface energy can be related to the magnetic structure of surfaces. Using the total energy as a function of the concentration, we determine the effective chemical potentials in bulk and at the surface, which can be used to estimate the surface segregation energies.

Yksityiskohdat

AlkuperäiskieliEnglanti
Sivut190-194
Sivumäärä5
JulkaisuSurface Science
Vuosikerta609
TilaJulkaistu - maaliskuuta 2013
OKM-julkaisutyyppiA1 Julkaistu artikkeli, soviteltu

ID: 13354685