Work

Multiscale modelling of corrosion-induced intergranular strain in iron under alkaline conditions

Year: 2025

Type: article

Abstract: Intergranular corrosion in polycrystalline materials, along with the associated intergranular strain resulting from corrosion product formation, poses significant economic and structural challenges across various industries. Effectively addressing this issue requires predictive corrosion models capable of capturing atomic-scale details of the microstructure—particularly the crystallographic characteristics of grain boundaries—and their evolution over time. In this study, we present a novel multiscale modelling approach that integrates atomistic insights from reactive molecular dynamics with the computational efficiency of the finite element method, enabling realistic, large-scale simulations of corrosion-related microstructural phenomena. Using this approach, we computed corrosion-induced intergranular strain in a polycrystalline iron sample. Furthermore, we analysed the influence of microstructural features on the corrosion rate, providing insights into the temporal evolution of the system’s electrochemical characteristics.

Source: Computational Materials Science

DOI: 10.1016/j.commatsci.2025.114016

Authors: Vahid Jamebozorgi, Karsten Rasim, Christian Schröder

Institutions: Bielefeld University, Hochschule Bielefeld, Miele (Germany)

Language: English

Topic: Corrosion Behavior and Inhibition

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $3,290

Funders: Land Nordrhein-Westfalen, European Regional Development Fund