Abstract
The work of adhesion, fracture toughness, tensile strength and electronic properties of Fe/MCs (M = Nb and Ta) interfaces have been investigated by first-principles calculation by two optimization methods. Due to the release of lattice mismatch energy, the calculated Wad under relaxed type is much lower than that under unrelaxed type optimization. Additionally, the bonding strength of Fe/TaC interfaces is stronger than that of Fe/NbC interfaces under both unrelaxed type and relaxed type optimization. The Fe-on-M site of the Fe/TaC interfaces under unrelaxed type optimization shows the highest bonding strength due to the obvious atomic reconstruction. With the help of Griffith's theory and the first principles tensile experiment, the mechanical failure of the Fe/MCs interfaces is more likely to initiate within the bulk MCs, and the presentation of chain Nb-C covalent bonds in the NbC phase results in the strong tensile strength of the Fe/NbC interfaces. The further electronic structure and mulliken population analysis indicate that the dominant interfacial bonding for Fe/MCs interfaces is the covalent bond.
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