学术文献库

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 energy of transition of <100> dislocations to more stable <111> dislocations is calculated for various defects that transition within the 100 nanosecond time scale 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).