Stress-driven dynamic evolution of core-shell structured cavities with H and He in BCC-Fe under fusion conditions

TL;DR

This study combines thermodynamic analysis and molecular dynamics simulations to explore how core-shell cavities containing H and He in BCC-Fe behave under stress, revealing their roles in deformation processes relevant to fusion reactor materials.

Contribution

It introduces an integrated thermodynamic and atomistic simulation framework to understand the evolution of H and He-filled cavities in BCC-Fe under fusion conditions.

Findings

H and He significantly influence cavity deformation under stress.

Core-shell cavities exhibit synergistic interactions affecting mechanical response.

Atomic-scale mechanisms elucidate cavity evolution during deformation.

Abstract

Understanding the dynamic behavior of microstructures formed under fusion conditions is critical for designing high-performance structural materials for fusion reactors. Under fusion conditions, cavities of core-shell structures are formed due to the interaction between irradiation-induced vacancies and H and He atoms produced via transmutation. In this study, thermodynamic analysis and molecular dynamics simulations are combined to investigate the atomic-scale mechanisms and dynamic response of core-shell cavities formed in BCC-Fe under applied stress/strain fields. The thermodynamic analysis provides both the foundational reference for cavity structures under fusion neutron irradiation and the initial configurations for atomistic simulations. Building on this framework, atomic-scale simulations demonstrate that H and He play a decisive role in the stress-strain response and the evolution of elastic-plastic deformation within the cavities. In core-shell configurations, H atoms serve a function analogous to that in He-filled cavities, synergistically interacting with He to induce cavity deformation under mechanical loading.