Molecular Dynamics Studies of Primary Irradiation Damage in α‐Type Ti35 Alloy

Abstract

α‐type Ti35 alloy (Ti‐6 wt%Ta) has been recommended as one of the candidate materials for advanced nuclear reactors due to its excellent overall performance. Nonetheless, irradiation effects on the alloy remain scarcely understood by far. Herein, the primary irradiation damage of Ti35 alloy is investigated from multiple perspectives using atomistic simulations. Results show that with the increasing energy of the primary knock‐on atom (2 keV ≤ E PKA ≤ 10 keV), the number of Frenkel pairs (N FP) gradually increases independent of the incident direction of PKA (IDPKA) and the ambient temperature (100 K ≤ T ≤ 700 K), while it exhibits a downtrend at each IDPKA as the T elevates. The magnitude of E PKA can affect the anisotropy of IDPKA on irradiation damage. Unrelated to E PKA, IDPKA, and T, di‐interstitial clusters and N vacancy > 3 clusters respectively account for the largest proportion of their categories, highlighting their stability. In any case, vacancies are more prone to cluster than interstitials. The increase of E PKA has a greater effect on vacancy clustering than interstitial clustering but can promote the increase in both the clustering fractions. An important insight into the understanding of the irradiation damage behaviors for the alloy has been provided.