4 papers
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…
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…