6 papers · 1 filter
Fully anharmonic calculations of the free energy of migration of point defects in UO2 and PuO2
Dillon G. Frost, Johann Bouchet, Mihai-Cosmin Marinica +3
Calculating diffusion rates of point defects in materials typically relies on the harmonic approximation to estimate migration free energies. However, anharmonic effects can have a…
Multiscale modelling in nuclear ferritic steels: from nano-sized defects to embrittlement
N. Castin, G. Bonny, M. J. Konstantinović +12
Radiation-induced embrittlement of nuclear steels is one of the main limiting factors for safe long-term operation of nuclear power plants. In support of accurate and safe reactor…
First principles model for voids decorated by transmutation solutes: Short-range order effects and application to neutron irradiated tungsten
Duc Nguyen-Manh, Jan S. Wrobel, Michael Klimenkov +3
Understanding how properties of materials change due to nuclear transmutations is a major challenge for the design of structural components for a fusion power plant. In this study,…
Solute-point defect interactions, coupled diffusion, and radiation induced segregation in fcc nickel
E. Toijer, L. Messina, C. Domain +3
Radiation-induced segregation (RIS) of solutes in materials exposed to irradiation is a well-known problem. It affects the life-time of nuclear reactor core components by favouring…
Multi-scale modeling of the effects of temperature, radiation flux and sink strength on point-defect and solute redistribution in dilute Fe-based alloys
Liangzhao Huang, Maylise Nastar, Thomas Schuler +1
In this work, we investigate the radiation-induced segregation (RIS) resulting from the coupling between the atomic and point defect (PD) fluxes towards the structural defects of t…
Elastic dipole tensors and relaxation volumes of point defects in concentrated random magnetic Fe-Cr alloys
Jan S. Wróbel, Marcin R. Zemła, Duc Nguyen-Manh +5
Point defects in body-centred cubic Fe, Cr and concentrated random magnetic Fe-Cr are investigated using density functional theory and theory of elasticity. The volume of a substit…