139 citations · 238 across the 6 of their papers we have counts for
6 papers
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…
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…
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…
Atomic scale modeling of the thermodynamic and kinetic properties of dilute alloys driven by forced atomic relocations
Liangzhao Huang, Thomas Schuler, Maylise Nastar
Sustained external forces acting on a material provide additional mechanisms to evolve the state of the system, and these mechanisms do not necessarily obey the microscopic detaile…
Ab Initio Investigation Of Phosphorus And Hydrogen Co-segregation And Embrittlement In α-fe Twin Boundaries
Thomas Schuler, Frédéric Christien, Patrick Ganster +1
We propose a new statistical physics model to study equilibrium solute segregation at grain boundaries and the resulting embrittlement effect. This low-temperature expansion model…
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…