| Abstract |
| The coherent interface energies and misfit strain energies of Fe/XN (X = V, Nb, Ta) systems were calculated by first principles method. The interface energies at relaxed interfaces Fe/VN, Fe/NbN and Fe/TaN were -0.051, -0.226 and -0.643 J/㎡, respectively. It was found that the dependency of interface energy on the type of nitride was closely related to changes of the bond energies between Fe, X and N atoms before and after formation of the interfaces Fe/XN by the discrete lattice plane/nearest neighbor broken bond(DLP/NNBB) model. The misfit strain energies in Fe/VN, Fe/NbN and Fe/TaN systems were -0.052, 0.178 and 0.005 eV per 16 atoms (Fe; 8 atoms and XN 8 atoms). More misfit strain energy was generated as the difference of lattice parameters between the bulk Fe and the bulk XNs increased. |
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| Key Words |
| Coherent interface energy, Misfit strain energy, Transition metal nitrides, bcc iron, First principles calculation |
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