LAUSR

Abstract Genetic algorithm was applied to search the energy minimization configuration of vacancy clusters in α-Fe. Molecular statics calculations and dynamics annealing relaxation were employed to calculate the formation and binding energies of vacancies and 3D vacancy or vacancy-hydrogen (H) clusters, as well as 2D vacancy or vacancy-H clusters on (111), (011) and (211) planes. Our calculations show that vacancies prefer to form 3D clusters and vacancy dislocation loops are difficult to form, while vacancy-H clusters prefer to shape into 2D clusters, especially on (211) planes. Since H prefers the directional bonding, a vacancy cluster with H atoms tend to form a vacancy dislocation loop with its slip direction along the 〈100〉 direction and on the (211) habit plane. Our results are consistent with the experimental observations, and provide a possible mechanism for the formation of vacancy dislocation loops in α-Fe. Furthermore, we have also explored how dislocation loops trap self-interstitial atoms, vacancies and H atoms. It is of interest to note that H atoms strongly bound to a 〈100〉 vacancy dislocation loop, and are able to enhance the ability for the dislocation loop to further trap vacancies and reduce its ability to absorb self-interstitial atoms, thus promoting the growth of the 〈100〉 vacancy dislocation loops.