Solute Effect on Hydrogen Embrittlement at S9 Grain Boundary in Nickel

"Hydrogen induced failure and degradation in structural metals, namely hydrogen embrittlement, has been a long-standing industrial problem for more than one century and remains unsolved. Despite the proposal of numerous models, no consensus has been reached, and considerable discrepancies in experimental observations and theoretical calculations exist. One aspect that is central to the understanding of hydrogen embrittlement is the interaction between hydrogen and grain boundaries. In this study, we investigated the influence of several solute elements (i.e., Cr, Mo and Nb) on hydrogen segregation at the representative 9 grain boundary using first-principles calculations. Our results showed that the presence of Mo and Nb can reduce the tendency of hydrogen segregation at grain boundaries, while meanwhile enhance the grain boundary strength. This indicates that Mo and Nb are salutary elements that can be used to increase the material’s resistance to hydrogen embrittlement, providing new insights in designing hydrogen embrittlement resistant Ni alloys. INTRODUCTION Hydrogen embrittlement (HE), a phenomenon of hydrogen triggering premature failures in structural metals, has been a headache for industries ever since its first discovery one century ago (Johnson, 1874; Zhou, Marchand, McDowell, Zhu, & Song, 2016; Zhou, Ouyang, Curtin, & Song, 2016). It is well accepted that the segregation of hydrogen at microstructures such as grain boundaries (GBs) plays a key role in determining the occurrence and severity of HE. GBs are two-dimensional defects where significant local lattice distortion exist, which leads to large free volume and thus locations for hydrogen trapping and segregation. Numerous works have clarified GBs as the energetically preferable places for hydrogen segregation. For instance, Geng et al. demonstrated the preferential segregation of hydrogen at the S5(120) GB in several metals, and suggested a decohesion-type of HE in light of Rice-Wang thermodynamic theory (Geng, Freeman, & Olson, 2001). Birnbaum et al. illustrated that complete intergranular crack of Ni GBs can be induced by hydrogen segregation when the hydrogen concentration is sufficiently high, evidencing the significant role of hydrogen accumulation on GB weakening (Lassila & Birnbaum, 1987). Yamaguchi et al. demonstrated strong segregation hydrogen also occurs at S3 GBs in alpha-iron, showing that local hydrogen clustering (i.e., multiple hydrogen atoms, up to six, per unit cell) can be trapped at the S3 GB (Yamaguchi, Kameda, Ebihara, Itakura, & Kaburaki, 2012)."