| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1614322 | Journal of Alloys and Compounds | 2013 | 5 Pages |
A serious investigation of Fe7−xCrxC3 carbides were performed based on first-principles calculations. Alloy element Cr can enhance the structural stability of Fe7−xCrxC3 carbides. Among Fe3C and Fe7−xCrxC3 carbides, Fe4Cr3C3, which shows a higher elastic moduli, is potentially a high-strength and hard material, possessing a ductile property interestingly as well. Calculated hardness of Fe4Cr3C3 is higher than other carbides which are consistent with the current experiments. Electronic structures show that Fe7−xCrxC3 carbides have complex mixture of metallic, covalent, and ionic characters.
► The structural and elastic properties of Fe7−xCrxC3 were investigated using first-principles. ► A new carbide Fe4Cr3C3 was found to be a combination of mechanical properties. ► Strengthening mechanism was analyzed by a new theory.
