Application of DFT Simulation to the Investigation of Hydrogen Embrittlement Mechanism and Design of High Strength Low Alloy Steel.

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.