A5019851822- Nuclear Materials and Properties
- High Temperature Alloys and Creep
- High Entropy Alloys Studies
- High-Temperature Coating Behaviors
- Fusion materials and technologies
- Microstructure and Mechanical Properties of Steels
- Theoretical and Computational Physics
- Metallurgical Processes and Thermodynamics
- Nuclear reactor physics and engineering
- Advanced Thermodynamics and Statistical Mechanics
- Additive Manufacturing Materials and Processes
- nanoparticles nucleation surface interactions
- Probabilistic and Robust Engineering Design
- Material Dynamics and Properties
- Ion-surface interactions and analysis
- Intermetallics and Advanced Alloy Properties
- Advanced Chemical Physics Studies
- Electron and X-Ray Spectroscopy Techniques
- Advanced materials and composites
- Glass properties and applications
- Metallurgy and Material Forming
- Statistical Mechanics and Entropy
- Advanced Polymer Synthesis and Characterization
- Advanced Materials Characterization Techniques
- Markov Chains and Monte Carlo Methods
Électricité de France (France)
2014-2024
Laboratoire de Mécanique des Sols, Structures et Matériaux
2017-2024
Territoires, Villes, Environnement & Société
2009-2022
Chimie Moléculaire, Macromoléculaire, Matériaux
2014-2019
Centre National de la Recherche Scientifique
2014
CEA Paris-Saclay
2005-2008
Commissariat à l'Énergie Atomique et aux Énergies Alternatives
2005-2008
CEA Paris-Saclay - Etablissement de Saclay
2005
The influence of the local environment on vacancy and self-interstitial formation energies has been investigated in a face-centered-cubic (fcc) Fe-10Ni-20Cr model alloy by analyzing an extensive set first-principle calculations based density functional theory. Chemical disorder considered designing special quasirandom structures four different collinear magnetic have order to determine relevant reference state perform point defect at 0 K. Two convergence methods also used characterize...
Nuclear reactor materials undergo significant changes in their microstructure and mechanical properties due to radiation exposure. Understanding the role of radiation-induced defects these is a complex challenge, especially for new candidate material. This study utilizes molecular dynamics (MD) simulations with novel interatomic potential investigate interactions between mobile edge dislocation lines interstitial Frank loops within quaternary model austenitic high entropy alloy (HEA)...
The microstructural evolution of metals and alloys is governed by the diffusion defects over complex energy landscapes. Whenever metastability occurs in atomistic simulations, well-separated timescales emerge making it necessary to implement event-based kinetic models at larger scales. crucial task then involves characterizing important events contributing mass transport. We herein describe fast first-passage algorithms based on theory absorbing Markov chains assuming that undergo reversible...
High-entropy alloys are solid solutions composed of five or more elements in near-equimolar proportions that demonstrate a number unusual properties have yet to be fully explained. Among these, the origin and existence diffusion qualified as sluggish been debated since first measurements disordered systems became available. To better understand potential role entropy this phenomenon, we analyze vacancy ternary concentrated solid-solution alloy, FeNiCr. This is done through atomistic...
We have implemented a path-sampling scheme enabling direct estimation of Gibbs free energy. This consists Monte Carlo sampling constant-pressure Langevin paths, followed by an ensemble averaging carried out over the Markov chain paths. In practice, we sample umbrella path ensemble, which requires to rigorously define statistical weight for equivalent Boltzmann weight. is function effective work related path. The chosen so that its histogram overlaps with histograms corresponding ensembles...
The entropy of a system transiently driven out equilibrium by time-inhomogeneous stochastic dynamics is first expressed as transient response function generalizing the nonlinear Kawasaki-Crooks response. This then reformulated into three statistical averages defined over ensembles nonequilibrium trajectories. average corresponds to space-time thermodynamic perturbation relation, while two following ones correspond integration relations. Provided that trajectories are initiated starting from...
The estimator proposed recently by Delmas and Jourdain for waste-recycling Monte Carlo achieves variance reduction optimally with respect to a control variate that is evaluated directly using the simulation data. Here, performance of this assessed numerically free energy calculations in generic binary alloys compared those other estimators taken from literature. A systematic investigation varying parameters simplified system, anti-ferromagnetic Ising model, first carried out transmutation...
Kinetic Monte Carlo (KMC) methods are commonly used to simulate the microstructure evolution of metals under irradiation due their ability generate random walks underlying defect-mediated diffusion processes at atomic scale. However, range applicability KMC is severely limited by kinetic trapping simulated trajectories within low energy basins presenting small intra-basin barriers. This results in dramatically reducing efficiency classical algorithm. can be alleviated implementing non-local...
Kinetic Monte Carlo (KMC) simulations are developed to simulate microstructure evolution under irradiation of structural materials nuclear power plants. Methods based on rigid lattice atomic KMC and object KMC, despite some approximations, present the advantage reach significant time, hence doses. The physical inputs such as primary damage defect cluster properties results intensive simulation high performance computers. Here, is applied model reactor pressure vessel steels zirconium...
Directly computing linear mass transport coefficients in stochastic models entails integrating over time the equilibrium correlations between atomic displacements. Here, we show how to improve accuracy of kinetic Monte Carlo simulations via correlation splitting and conditioning, which statistically amounts estimating through a law total diffusion. We illustrate approach with path sampling diffusion random alloy model percolating solute clusters trap mediating vacancy. There, Green functions...