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

A key material and reactor technology, applied in the field of coupling of molecular dynamics and dynamics Monte Carlo, it can solve the problems of complex coupled simulation implementation, IO reduction in continuous performance, and the simulation process is not coherent enough to facilitate program interaction and transfer. , the effect of improving efficiency

Pending Publication Date: 2019-11-08
CHINA INSTITUTE OF ATOMIC ENERGY
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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 t

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

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Embodiment Construction

[0021] The present invention will be described in detail below in conjunction with the accompanying drawings and embodiments.

[0022] The Molecular Dynamics (MD) and Kinetic Monte Carlo (KMC) coupling method for parallel simulation of reactor key materials provided by the present invention, through a coupling program, the MD program and the KMC program are coupled, and when the program is compiled, in fact It is to compile three programs into one program, and calling each program in the middle is essentially a function / module call (based on this, MD module and KMC module are used below to refer to the MD program and KMC program before coupling). The specific coupling architecture is as follows: figure 1 shown. The coupling program calls the MD module to simulate the cascading collision process, generates initial defects, and then conducts statistics and analysis of the defects, and transfers the statistically completed initial defects to the KMC module through a unified data ...

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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 ...

Claims

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Application Information

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IPC IPC(8): G06F17/50
Inventor 贾丽霞储根深陈丹丹王东杰贺新福杨文胡长军
Owner CHINA INSTITUTE OF ATOMIC ENERGY
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