Point defects in Fe and dilute Fe-Cu alloys were investigated by performing ab initio calculations which were based upon density functional theory. The relaxed vacancy and interstitial and substitutional Cu atom formation energies were determined as well as migration energies. The binding energies of various Cu-containing defects which were believed to play a role in the irradiation-embrittlement of pressure-vessel steels were calculated. The results were consistent with Cu transport via a vacancy mechanism. The introduction of a Cu atom decreased the energy difference between the <110> dumb-bell and <111> dumb-bell configurations, and was expected to make dumb-bell rotation motion easier.

Ab initio Calculations of Defects in Fe and Dilute Fe-Cu Alloys. C.Domain, C.S.Becquart: Physical Review B, 2002, 65[2], 024103 (14pp)