Using the embedded atom type many body potentials for iron and copper,
the lattice relaxation around copper impurity atoms in iron has been
performed. The stable configuration of atoms around copper and copper
vacancy complexes in FeCu alloy was simulated. By introducing a positr
on into the relaxed lattice of FeCu binary alloy with and without a va
cancy, positron lifetimes have been calculated. The positron lifetime
in a relaxed FeCu matrix was 119 ps, while in a relaxed Cu-vacancy pai
r it was 168 ps. The latter, which is shorter than the positron lifeti
me in a single vacancy, is in good agreement with the experimental lif
etime observed in FeCu alloy irradiated with electrons at low temperat
ure.