A Review of First-Principles Studies on Fe-Al Intermetallic Compounds

Abstract

Fe-Al intermetallic compounds have great potential to replace nickel-based superalloys in industry, which is attributed to their attractive properties such as low density,high specific strength,good high-temperature oxidation and corrosion resistance and especially low cost.In this paper, important advances in the application of first-principles calculations to study the effect of element doping and microalloying on the brittleness at room temperature, high-temperature strength, interface bonding, high-temperature oxidation resistance and corrosion resistance of Fe-Al intermetallic compounds and coatings were comprehensively reviewed.A theoretical calculation scheme for first-principles research on the chloride salt corrosion resistance mechanism of B2 type Fe-Al alloy was designed,and the development directions for the application of first-principles calculations to study Fe-Al alloy and coatings were prospected.

Keywords

• first-principles； fe-al intermetallic compounds； mechanical properties； corrosion resistance； interfacial strength