Yuanzineng kexue jishu (Aug 2023)
Application of Improved PRD Algorithm Based on Burgers Vector Extraction and Analysis in Dislocation Loop Simulation
Abstract
After neutron irradiation, RAFM steel will produce two types of interstitial dislocation loops (1/2〈111〉 loop and 〈100〉 loop), resulting in radiation hardening and embrittlement after long service. And different types of dislocation loops may lead to different hardening phenomena. However, the formation and transformation processes of different types of dislocation loops are still obscure. Therefore, it is of great significance to clarify the formation and transformation processes of different types of dislocation loops for the evolution of materials’ microstructures and prediction of their properties. In this paper, we presented an improved parallel replica method (PRD), which improved the application of the original PRD method in dislocation loop evolution simulation. Through analyzing the mechanism characteristics of dislocation loop transition and extracting Burgers vector, the improved PRD method accurately identified the state of dislocation loops, and then calculated the simulation of accelerated transition process from 〈100〉 loop to 1/2〈111〉 loop. By combing the dislocation extraction algorithm in OVITO, the synchronous analysis of Burgers vector in the simulation process was realized. During the dislocation loop transforms, its habit plane will change and eventually affect the change of Burgers vector. So Burgers vector was used to redefine the adjudication for transition events in the original PRD method. We adjudicated whether the system undergoes a transition event, based on the existence of 1/2 〈111〉 Burgers vector in the simulated system and whether the proportion of 1/2〈111〉 Burgers vector increases. With such improvements, it would help us avoid lengthy cyclic iterations at some metastable state in our simulation and realize the simulation of accelerated transition phenomenon of 〈100〉 loop to 1/2〈111〉 loop. Finally, numerical experiments were performed to evaluate the effect of our work. The results show that the improved PRD algorithm successfully simulate the changing process of small size 〈100〉 loop to 1/2〈111〉 loop at 1 000 K, and the transition time is faster than the traditional molecular dynamics method. We also observe the coexistence phenomenon of 〈100〉 dislocation segments and 1/2〈111〉 dislocation segments in large size 〈100〉 loop simulation. So far as to the case of 〈100〉 loop with Ni solute elements, it is found that the complete transition to 1/2〈111〉 dislocation loop is happened. In addition, the accuracy of program simulation was verified, and the parallel performance were also analyzed and evaluated in this paper. We achieve about 90% parallel efficiency in the parallel calculating test, which is found much higher than the original PRD method. Moreover, our program has well-fined scalability, so it can be well expanded for the large-scale parallel calculation.
