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Molecular dynamics modelling of radiation defects in ferromagnetic α-iron

S L Dudarev^a and P M Derlet^b

^aEURATOM/UKAEA Fusion Association, Culham Science Centre, Abingdon, Oxfordshire OX14 3DB, UK

^bPaul Scherrer Institute, CH-5232 Villigen PSI, Switzerland

The need to perform large-scale molecular dynamics simulations of radiation defects in ferritic steels has stimulated the recent development of a 'magnetic' interatomic potential for body-centred cubic α-iron [1,2]. Here we describe the first application of the new method to molecular dynamics modelling of radiation defects. We investigate the magneto-elastic fields of defects and study their thermally activated migration. We propose that the origin of the low-temperature (T ≤ 120 K) resistivity recovery stages in irradiated α-iron is associated with clustering of self-interstitial atoms.

Journal of Nuclear Materials, 367-370, 2007, 251-256