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Development of an interatomic potential for phosphorus impurities in α-iron

G J Ackland, M I Mendelev*, D J Srolovitz**, S Han** and A V Barashev***

School of Physics, The University of Edinburgh, Mayfield Road, Edinburgh EH9 3JZ, UK

*Princeton Materials Institute, Princeton University, Princeton, NJ 08544, USA

**Department of Physics, Ewha Womans University, Seoul 120-750, Korea

***Department of Engineering, The University of Liverpool, Liverpool L69 3GH, UK

We present the derivation of an interatomic potential for the iron–phosphorus system based primarily on ab initio data. Transferability in this system is extremely problematic, and the potential is intended specifically to address the problem of radiation damage and point defects in iron containing low concentrations of phosphorus atoms. Some preliminary molecular dynamics calculations show that P strongly affects point defect migration.

J. Phys. Condens. Matt., 16, 2004, S2629-S2642