We investigate the electronic structure and work function modulation of α-Fe₂O₃ films by strain based on the density functional method. We find that the band gap of clean α-Fe₂O₃ films is a function of the strain and is influenced significantly by the element termination on the surface. The p_x and p_y orbitals keep close to Fermi level and account for a pronounced narrowing band gap under compressive strain, while unoccupied d_z2 orbitals from conduction band minimum draw nearer to Fermi level and are responsible for the pronounced narrowing band gap under tensile strain. The spin polarized surface state, arising from localized dangling-bond states, is insensitive to strain, while the bulk band, especially for p_z orbital, arising from extended Bloch states, is very sensitive to strain, which plays an important role for work function decreasing (increasing) under compressive (tensile) strain in Fe termination films. In particular, the work function in O terminated films is insensitive to strain because p_z orbitals are less sensitive to strain than that of Fe termination films. Our findings confirm that the strain is an effective means to manipulate electronic structures and corrosion potential.

In this work, first-principles methods were performed to simulate interactions between hydrogen and common alloying elements of high strength low alloy (HSLA) steel. The world has been convinced that hydrogen could be one of the future clean energy sources. HSLA steel with a balance of strength, toughness, and hydrogen embrittlement susceptibility is expected for application in large-scale hydrogen storage and transportation. To evaluate the property deterioration under a hydrogen atmosphere, hydrogen embrittlement (HE) of HSLA steel attracts attention. However, due to the small size of hydrogen atoms, the mechanism of HE is challenging to observe directly by current experimental methods. To understand the HE mechanism at an atomic level, DFT methods were applied to simulate the effects of alloying elements doping in bcc-Fe bulk structure and grain boundary structure. Furthermore, the potential application of DFT to provide theoretical advice for HSLA steel design is discussed.

The prevention of hydrogen penetration into steels can effectively protect steels from hydrogen damage. In this study, we investigated the effect of a monolayer MoS₂ coating on hydrogen prevention using first-principles calculations. We found that monolayer MoS₂ can effectively inhibit the dissociative adsorption of hydrogen molecules on an Fe(111) surface by forming a S–H bond. MoS₂ coating acts as an energy barrier, interrupting hydrogen penetration. Furthermore, compared with the H-adsorbed Fe(111) film, the work function of the MoS₂-coated film significantly increases under both equilibrium and strained conditions, indicating that the strained Fe(111) film with the MoS₂ coating also becomes more corrosion resistant. The results reveal that MoS₂ film is an effective coating to prevent hydrogen damage in steels.