Ab initio molecular dynamics (AIMD) simulations and density functional theory (DFT) are utilized to resolve the interfacial reactions in Alloy 690 under high temperature and high pressure Pb(OH) 2 solution. Pb ions preferentially bind to Ni atoms whereas Cr and Fe atoms exhibited preferential adsorption for OH − ions. Moreover, tetrahedral and octahedral interstitial H are taken into considerations for investigating the influence of interstitial H to the initial interaction. The tetrahedral interstitial H presented diffusion from Alloy 690 matrix. While H atoms occupying octahedral interstitial positions enhanced surface adsorption processes. These findings offer a predictive framework for understanding PbSCC and the impact of interstitial H on the interfacial reactions in Alloy 690 under high temperature and high pressure Pb(OH) 2 solution.
Zhang et al. (Mon,) studied this question.