Stability of 〈100〉 dislocations formed in W collision cascades

Abstract

Funding Information: We would like to thank the supercomputing department of the Institute for Plasma Research, Gandhinagar for providing the high performance computing facility for carrying out the simulations. Publisher Copyright: © 2022 Elsevier B.V.Experiments and simulations both have verified the presence of 〈100〉 dislocations in irradiated W. It is essential to know the properties and behavior of these defects to study the evolution of microstructures at higher scales. We study the thermal stability and transition mechanism of various 〈100〉 dislocations formed in a molecular dynamics (MD) database of 230 collision cascades using three different interatomic potentials. The activation energy to transition to more stable 〈111〉 dislocations is found for various 〈100〉 dislocation defects that transition within the 100 nanosecond time scale that is readily accessible to MD. The stability of 〈100〉 dislocations increases with size, but the trend is not strict. The reasons for irregularities are the aspects of internal configuration such as (i) the arrangement of 〈100〉 directed crowdions within the defect, (ii) the presence and arrangement of non-〈100〉 crowdions on the fringes of the defect. We show the typical pathways of transitions and discuss the sources of instability in the defect configurations. We also discuss the similarities and differences in stability found across different interatomic potentials. Understanding transition mechanisms and internal morphology gives insights into the stability of 〈100〉 dislocations, useful in higher scale models such as Kinetic Monte Carlo (KMC).Peer reviewe