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2012
Generic materials-related problems foreseen in connection with the operation of a fusion power plant present a major challenge for the development of magnetically confined fusion as a commercial power generation option. In this review, we focus on the predictive capabilities of first-principles-based atomistic models for radiation defects and phase…
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2011
Noncollinear configurations of local magnetic moments at Fe/Cr interfaces in Fe-Cr alloys are explored using a combination of density functional theory (DFT) and magnetic cluster expansion (MCE) simulations. We show that magnetic frustration at Fe/Cr interfaces can be partially resolved through the formation of noncollinear magnetic structures, whi…
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2011
Magnetic Cluster Expansion model is developed for bcc Fe-Cr alloys, and applied to the investigation of magnetic properties of these alloys for a broad interval of concentrations ranging from pure Fe to pure Cr, and for a broad interval of temperatures extending well over 1000 K. Finite-temperature configurations simulated using the Magnetic Cluste…
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2010
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2007
Iron-chromium alloys are characterized by a complex phase diagram, by the small negative enthalpy of mixing at low Cr concentrations in the bcc -phase of Fe, and by the inversion of the short-range order parameter. We present Monte Carlo simulations of the binary Fe-Cr alloy based on the cluster expansion approximation for the enthalpy of the syste…
Showing 21 - 25 of 25 UKAEA Paper Results