The effect of carbon interaction on the electronic structure of FeNi alloy with stacking fault

P. JASEN; E. GONZÁLEZ; G. GONZÁLEZ; L. MORO; A. JUAN

PHYSICA STATUS SOLIDI B-BASIC RESEARCH

WILEY-V C H VERLAG GMBH

Año: 2008 vol. 245 p. 2771 - 2778

0370-1972

The bonding of C to Fe and Ni in Fe50Ni50(L10) alloy with a stacking fault (SF) is analyzed using density functional calculations (DFT). The changes in the electronic structure of the bulk alloy upon SF introduction and after C absorption is addressed. C locates in an octahedral site with Ni atoms in its base and capped with Fe atoms. The Fe-Ni and Ni-Ni bonding decrease while the Fe-Fe increase when the SF is introduced. The effect of C is to reduce the Fe-Ni and Ni-Ni overlap population (OP) up to 75% of its original value while the Fe-Fe OP only changes 3.6%. Both Fe and Ni bond to C atom at a distance of 1.80 Å which is close to that in Fe and Ni carbides metallic, clusters or C as a impurity at grain boundaries or dislocations.