Ab initio description of mono-vacancies in austenitic stainless steels

• Using a first-principles computational method, we have calculated the vacancy formation energies of paramagnetic Fe-Cr-Ni alloys as a function of chemical composition. The theoretical predictions obtained for homogeneous chemistry and relaxed nearest-neighbors are in line with the experimental observation. In particular, Ni is found to decrease and Cr increase the vacancy formation energy of the ternary system.

Ämnesord

TEKNIK OCH TEKNOLOGIER  -- Materialteknik (hsv//swe)

ENGINEERING AND TECHNOLOGY  -- Materials Engineering (hsv//eng)

Publikations- och innehållstyp

vet (ämneskategori)

ovr (ämneskategori)