Ab-initio local-energy analysis of Fe/TiC interfaces

Abstract

Local-energy scheme based on energy density within the PAW-GGA method has been applied to Fe(001)/TiC(001) coherent interfaces. Via Bader integration of the energy density, local energies of atomic regions are decided without the gauge dependent problem. By comparing the surface and interface supercells, we can clarify the contribution of each surface atom to the interface adhesion. The interface with Fe atoms located on C atoms shows quite different features from those of the interface with Fe atoms located on Ti atoms.