Prediction of irradiation induced microstructures in the AgCu model alloy using a multiscale method coupling atomistic and phase field modelling

TL;DR

This paper presents a multiscale modeling approach combining atomistic and phase field methods to predict irradiation-induced microstructure evolution in AgCu alloys, validated by experimental diffraction data.

Contribution

It introduces a novel multiscale framework that couples atomistic calculations with phase field modeling for irradiation effects in alloys.

Findings

Irradiation flux and temperature significantly influence microstructure patterns.

The model accurately predicts microstructure evolution under irradiation.

Validation confirms the model's qualitative and quantitative reliability.

Abstract

In this work, a multiscale approach based on phase field was developed to simulate the microstructure's evolution under irradiation in binary systems, from atomic to microstructural scale. For that purpose, an efficient numerical scheme was developed. In the case of AgCu alloy under Krypton ions irradiation, phenomenological parameters were computed using atomistic methods, as a function of the temperature and the irradiation flux. As a result, we predicted the influence of the irradiation flux and the temperature on the formation of patterned microstructures. In the case of AgCu, our model was qualitatively and quantitatively validated by a diffraction experimental study.