Formation and binding behaviors of small-sized vacancy clusters in the TiCrVMn alloy

The early-stage growth of defects directly affects the irradiation damage processes. High-entropy alloys have good radiation resistance, while the formation and clustering of vacancy defects, which are crucial to the development of void swelling, remain inadequately investigated. This study examined the formation and binding behaviors of the small-sized vacancy clusters in the TiCrVMn alloy by the first-principle calculations and ab initio molecular dynamics simulations. The energetics and stability exhibit unpredictable due to the complexity of the local chemical environment and lattice distortion. The findings enhance comprehension of the mechanisms related to vacancy evolution in the high-entropy alloys.