Title :

Phase-field model of equilibrium and radiation induced segregation at grain boundaries: Formalism and application to Fe Cr alloys

Author(s) :

Calbert, Yanis [Auteur]
Unité Matériaux et Transformations (UMET) - UMR 8207
Messina, Luca [Auteur]
CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) [CEA-DES (ex-DEN)]
Thuinet, Ludovic [Auteur]
Unité Matériaux et Transformations (UMET) - UMR 8207

Journal title :

Computational Materials Science

Abbreviated title :

Computational Materials Science

Volume number :

261

Pages :

114303

Publisher :

Elsevier BV

Publication date :

2026-01

ISSN :

0927-0256

English keyword(s) :

Phase-field modelling
Radiation induced segregation
Thermodynamics
Diffusion
Elasticity

HAL domain(s) :

Chimie/Matériaux
Chimie/Polymères

English abstract : [en]

We propose a novel phase-field (PF) model to enhance the description of grain boundaries (GBs) and its effect on the solute segregation behaviour under irradiation. Conventional PF models typically treat GBs as perfect ...
Show more >We propose a novel phase-field (PF) model to enhance the description of grain boundaries (GBs) and its effect on the solute segregation behaviour under irradiation. Conventional PF models typically treat GBs as perfect sinks for point defects (PDs) such as vacancies and interstitials, often assuming the system’s chemical potentials as homogeneous. Our approach employs a density function to represent the reduction in atomic density within GBs. Furthermore, we introduce a mixing term to account for ballistic damage, simulating the effects of PD generated by displacement cascades. This study demonstrates how our model featuring the density function correctly predicts equilibrium segregation and its impact on radiation-induced segregation (RIS) in alloys, a material widely used in the nuclear industry. Our methodology successfully reproduces the well-known “W-shape” segregation profiles, and provides insights into spinodal decomposition and ballistic mixing effects on GB segregation. This advanced PF model offers a better understanding of GBs behaviour under irradiation, potentially contributing to improved material design for nuclear applications.Show less >

Language :

Anglais

Audience :

Internationale

Popular science :

Non

Administrative institution(s) :

Université de Lille
CNRS
INRAE
ENSCL

Collections :

• Unité Matériaux et Transformations (UMET) - UMR 8207

Submission date :

2025-10-23T16:36:44Z
2025-10-24T07:45:20Z