A Review of First-Principles Studies on Fe-Al Intermetallic Compounds
Fe-Al intermetallic compounds have great potential to replace nickel-based superalloys in industry,which is attributed to their at-tractive 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 resist-ance of Fe-Al intermetallic compounds and coatings were comprehensively reviewed. A theoretical calculation scheme for first-principles re-search on the chloride salt corrosion resistance mechanism of B2 type Fe-Al alloy was designed,and the development directions for the applica-tion of first-principles calculations to study Fe-Al alloy and coatings were prospected.
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