Gj. Ackland et al., COMPUTER-SIMULATION OF POINT-DEFECT PROPERTIES IN DILUTE FE-CU ALLOY USING A MANY-BODY INTERATOMIC POTENTIAL, Philosophical magazine. A. Physics of condensed matter. Structure, defects and mechanical properties, 75(3), 1997, pp. 713-732
The behaviour of copper atoms in dilute solution in alpha-iron is impo
rtant for the microstructural changes that occur in ferritic pressure
vessel steels under fast-neutron irradiation. To investigate the prope
rties of atomic defects that control this behaviour, a set of many-bod
y interatomic potentials has been developed for the Fe-Cu system. The
procedures employed, including modifications to ensure suitability for
simulating atomic collisions at high energy, are described. The effec
t of copper on the lattice parameter of iron in the new model is in go
od agreement with experiment. The phonon properties of the pure crysta
ls and, in particular, the influence of the instability of the metasta
ble, bcc phase of copper that precipitates during irradiation are disc
ussed. The properties of point defects have been investigated. It is f
ound that the vacancy has lower formation and migration energy in bce
copper than in alpha-iron, and the self-interstitial atom has very low
formation energy in this phase of copper. The threshold displacement
energy in iron has been computed as a function of recoil orientation f
or both iron- and copper-atom recoils. The differences between the ene
rgy for the two species are small.