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

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

PHYSICA STATUS SOLIDI B-BASIC RESEARCH

Wiley Interscience

Lugar: Berlin; 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 thebulk 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 bonding increases 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 by 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