MD and KMC coupling method for parallel simulation of reactor key materials

Abstract

The invention relates to an MD and KMC coupling method for parallel simulation of reactor key materials. The method comprises the steps of performing molecular dynamics cascade collision simulation through an MD module; after calling of the MD module is completed, performing defect statistics and analysis on the atomic state after simulation of the MD module is completed; transmitting the initialdefect information of the cascade collision to a KMC module for KMC simulation; and finally, after the simulation of the KMC module is finished, outputting a defect evolution structure for a long timeor transmitting defect information to a rate theory (RT) module to carry out defect evolution analysis for a longer time. According to the method, the coupling simulation efficiency is improved through a tight coupling mode, and program interaction is facilitated through the design of a calling interface, a unified atom and lattice point representation method and a task division mode.

Description

technical field [0001] The invention relates to a computer simulation technology of nuclear material radiation damage, in particular to a coupling method of molecular dynamics (MD) and kinetic Monte Carlo (KMC) for parallel simulation of key materials of a reactor. Background technique [0002] The dynamic behavior evolution of materials is a multi-scale process, especially for materials such as pressure vessels and cladding in nuclear reactors. In the high-temperature, high-pressure, and high-irradiation environment of the reactor, due to the action of high-energy neutrons, initial defects are generated by cascading collisions; then to the process of defect nucleation and growth, and the subsequent long-term evolution of material defects, to the final material Performance failure. The whole process involves different temporal scales and spatial scales. In the multi-scale simulation method, the molecular dynamics method (Molecular dynamics, MD) is usually used to simulate ...

AI Technical Summary

Problems solved by technology

At the same time, due to the introduction of high-performance computing technology, problems such as task division and communication need to be considered, which also makes the coupling simulation of the parallel MD method and the parallel KMC method more complicated.

At present, most of the existing related research adopts the loose coupling method of reading and writing files. This coupling method introduces a large number of IOs and reduces the continuous performance. Coupled with the separate defect analysis process in the middle, the simulation process is not coherent.

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