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UKAEA-CCFE-PR(23)1162022
Using exchange Monte Carlo (MC) simulations based on an ab initio-parameterized Cluster Expansion (CE) model, we explore the phase stability of low-Cr Fe-Cr alloys as a function of vacancy (Vac), carbon, and nitrogen interstitial impurity content. To parameterise the CE model, we perform density functional theory calculations for more than 1600 …
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UKAEA-CCFE-PR(19)682019
We report a theoretical study of microstructure, magnetic properties, and their relationship in relatively concentrated Fe-Cr alloys in both Fe- and Cr-rich regions. Annealing of initially random systems at 500° C for times of the order of 106 s substantially changes their microstructure. In both systems, solute atoms form clusters with…
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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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