Hydrogen trapping and interfacial decohesion at the α-Al2O3(0001)/Fe(110) interface

Abstract

Hydrogen embrittlement and tritium leakage pose critical challenges for fusion reactor structural components, rendering α-Al2O3/Fe interfaces vital as tritium permeation barriers. Here, the thermodynamic stability, trapping energetics, and hydrogen-induced decohesion at the α-Al2O3 (0001)/Fe(110) interface were systematically investigated using density functional theory. Single-hydrogen incorporation reveals that the Fe-hollow site is the most stable trapping region, owing to local free volume and heterogeneous interfacial bonding. Multi-hydrogen analysis demonstrates that trapping behavior is concentration-dependent; increasing hydrogen concentration progressively reduces the available free volume and increases local lattice distortion. As a result, simulated cleavage processes show a monotonic decrease in cleavage energy with accumulation. At high hydrogen concentrations, cleavage energy turns negative, indicating spontaneous interfacial exfoliation. These quantitative insights clarify the atomistic degradation mechanisms of protective oxide scales, offering a theoretical framework for optimizing high-performance permeation barriers in fusion-relevant steels.