The key role played by dislocation core radius and energy in hydrogen interaction with dislocations

Abstract It is generally believed that the H-induced reduction in dislocation energy plays a key role in modifying dislocation behaviors in the process of hydrogen embrittlement. Here, we examine the factors that lead to H reducing the line energies of the edge and screw dislocations in bcc Fe by atomistic simulations. Grand canonical Monte Carlo simulations are conducted to obtain the distribution of H around the dislocations. We find that H mainly aggregates at the dislocation cores and the H concentration in the elastic field of dislocations is extremely low. The direct consequences of such a distribution pattern of H are as follows. (i) In contrast with previous studies, H induces no change in the shear modulus of the systems containing dislocations. (ii) H increases the core radii and decreases the core energies of the dislocations, which are the only factors leading to the reduction of dislocation line energy by H. (iii) H brings little effect on the stress field of either the edge or screw dislocation, implying that H induces almost no stress-shielding effect on dislocations. A linear relation between the critical shear stress for homogeneous dislocation nucleation and logarithmic bulk H concentration is thus revealed, based on the atomistic result of the H-induced increase in the core radius and decrease in the core energy of the dislocations. The present results indicate that the dislocation-dislocation interaction in the presence of H, which is the key ingredient for the H-enhanced localized plasticity mechanism for hydrogen embrittlement, can be easily evaluated by the linear elastic theory of dislocations if the core radius and energy of dislocations are properly described.