Atomistic Modelling and Simulation (AMS)
First-principles investigation of hydrogen interaction with TiC precipitates in α-Fe
D. Di Stefano, R. Nazarov, T. Hickel, J. Neugebauer, M. Mrovec, C. Elsässer.
Physical Review B, 93, 184108, (2016)
A correct description of hydrogen diffusion and trapping is the prerequisite for an understanding of the phenomenon of hydrogen embrittlement. In this study, we carried out extensive first-principles calculations based on density functional theory to investigate the interaction of H with TiC precipitates that are assumed to be efficient trapping agents mitigating HE in advanced high-strength steels. We found that there exists a large variety of possible trapping sites for H associated with different types of interfaces between the TiC particle and the Fe matrix, with misfit dislocations and other defects at these interfaces, and with carbon vacancies in TiC. The most efficient trapping by more than 1 eV occurs at carbon vacancies in the interior of TiC particles. However, these traps are difficult to populate at ambient temperatures since the energy barrier for H entering the particles is high. H trapping at the semicoherent interfaces between the TiC particles and the Fe matrix is moderate, ranging from 0.3 to 0.5 eV. However, a sufficiently large concentration of the carbide particles can significantly reduce the amount of H segregated at dislocation cores in the Fe matrix. A systematic comparison of the obtained theoretical results with available experimental observations reveals a consistent picture of hydrogen trapping at the TiC particles that is expected to be qualitatively valid also for other carbide precipitates with the rock-salt crystal structure.