Ab initio-based mean-field theory of the site occupation in the Fe-Cr sigma-phase

• An efficient first-principles-based mean-field theory is applied to study the site occupations in the Fe-Cr sigma phase. It is based on the expansion of the total energy of a random alloy close to the equiatomic composition in the paramagnetic state in terms of the effective on-site interactions and takes into account longitudinal spin fluctuations at high temperatures. The calculated site occupation is in very good agreement with the existing experimental data.

Subject headings

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

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

Keyword

ALLOYS; APPROXIMATION; SYSTEMS; IRON

Materials science

Teknisk materialvetenskap

Publication and Content Type

ref (subject category)

art (subject category)