Development of an EAM potential for simulation of radiation damage in Fe–Cr alloys

We have developed a set of EAM potentials for simulation of Fe–Cr alloys. By relaxing the requirement of reproducing the pressure–volume relation at short distances and by fitting to the thermal expansion coefficients of Fe and Cr, stability of the 〈1 1 0〉 self-interstitial could be obtained. For Cr...

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Bibliographic Details
Published in:Journal of nuclear materials 2004-08, Vol.329, p.1175-1179
Main Authors: Wallenius, J., Abrikosov, I.A., Chakarova, R., Lagerstedt, C., Malerba, L., Olsson, P., Pontikis, V., Sandberg, N., Terentyev, D.
Format: Article
Language:English
Subjects:
alpha-iron
Applied sciences
chromium
computer-simulation
Controled nuclear fusion plants
Energy
Energy. Thermal use of fuels
Exact sciences and technology
Fission nuclear power plants
Fuels
Installations for energy generation and conversion: thermal and electrical energy
metals
Nuclear fuels
pure
thermal-expansion
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Summary:We have developed a set of EAM potentials for simulation of Fe–Cr alloys. By relaxing the requirement of reproducing the pressure–volume relation at short distances and by fitting to the thermal expansion coefficients of Fe and Cr, stability of the 〈1 1 0〉 self-interstitial could be obtained. For Cr, properties of the paramagnetic state were applied, providing a positive Cauchy pressure. Mixed Fe–Cr pair potentials were fitted to the calculated mixing enthalpy of ferromagnetic Fe–Cr. Simulation of thermal ageing in Fe–Cr alloys using the Fe–20Cr potential exhibited pronounced Cr-precipitation for temperatures below 900 K, a feature not observed at any temperature using a potential fitted to the mixing enthalpy of Fe–5Cr.
ISSN:0022-3115
1873-4820
1873-4820
DOI:10.1016/j.jnucmat.2004.04.317