139 citations · 392 across the 12 of their papers we have counts for
12 papers
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…
Semi-supervised generative approach to point-defect formation in chemically disordered compounds: application to uranium-plutonium mixed oxides
Maciej J. Karcz, Luca Messina, Eiji Kawasaki +3
Machine-learning methods are nowadays of common use in the field of material science. For example, they can aid in optimizing the physicochemical properties of new materials, or he…
Effect of cationic chemical disorder on defect formation energies in uranium-plutonium mixed oxides
Didier Bathellier, Luca Messina, Michel Freyss +5
At the atomic scale, uranium-plutonium mixed oxides (U,Pu)O_2 are characterized by cationic chemical disorder, which entails that U and Pu cations are randomly distributed on the c…
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…
The dominant mechanisms for the formation of solute-rich clusters in low-Cu steels under irradiation
N. Castin, G. Bonny, A. Bakaev +6
The formation of nano-sized, coherent, solute-rich clusters (NSRC) is known to be an important factor causing the degradation of the macroscopic properties of steels under irradiat…
Solute diffusion by self-interstitial defects and radiation-induced segregation in ferritic Fe-X (X=Cr, Cu, Mn, Ni, P, Si) dilute alloys
Luca Messina, Thomas Schuler, Maylise Nastar +2
This work investigates solute transport due to self-interstitial defects and radiation induced segregation tendencies in dilute ferritic alloys, by computing the transport coeffici…
KineCluE: a Kinetic Cluster Expansion code to compute transport coefficients beyond the dilute limit
T. Schuler, L. Messina, M Nastar
This paper introduces the KineCluE code that implements the self-consistent mean-field theory for clusters of finite size. Transport coefficients are obtained as a sum over cluster…
Smart energy models for atomistic simulations using a DFT-driven multifidelity approach
Luca Messina, Alessio Quaglino, Alexandra Goryaeva +5
The reliability of atomistic simulations depends on the quality of the underlying energy models providing the source of physical information, for instance for the calculation of mi…