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Method and system for simulating material structure evolution caused by irradiation

A technology of material structure and simulation method, applied in chemical statistics, chemical data mining, computational theoretical chemistry, etc. It can solve the problem of large differences in composition, inability to simulate the nucleation and growth process of multi-system systems, and limited space and time scales. And other issues

Active Publication Date: 2019-05-07
CHINA INSTITUTE OF ATOMIC ENERGY
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Problems solved by technology

At present, atomic-scale simulations are limited by the space and time scales that they can simulate. Existing irradiation results in a limited number of elements that can be considered in material microstructure evolution simulation methods, which are very different from real material compositions, making it impossible to simulate multiple elements. Nucleation and growth process of the system (containing multiple elements, multiple irradiation defects and their clusters)

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  • Method and system for simulating material structure evolution caused by irradiation
  • Method and system for simulating material structure evolution caused by irradiation
  • Method and system for simulating material structure evolution caused by irradiation

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Embodiment Construction

[0033] Hereinafter, embodiments of the present application will be described with reference to the drawings. However, it should be understood that these descriptions are only exemplary and not intended to limit the scope of the present application. In the following detailed description, for purposes of explanation, numerous specific details are set forth in order to provide a thorough understanding of the embodiments of the present application. It may be evident, however, that one or more embodiments may be practiced without these specific details. Also, in the following description, descriptions of well-known structures and techniques are omitted to avoid unnecessarily obscuring the concept of the present application.

[0034] The terminology used herein is for the purpose of describing particular embodiments only, and is not intended to limit the application. The terms "comprising", "comprising" and the like used herein indicate the presence of stated features, steps, oper...

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Abstract

The invention provides a method and a system for simulating material structure evolution caused by irradiation. The method comprises the steps of acquiring cluster components, in-cluster atom distribution and cluster geometric structure on the condition of different defect concentrations and different element contents; acquiring the geometric structure and the cluster components of the cluster with lowest energy in the clusters on the condition of different defect concentrations and different element contents; calculating formation energy, binding energy and diffusion barrier of the cluster with the lowest energy through a modular statistics method; obtaining a cluster forming path of the cluster with lowest energy; and establishing a dynamics model of the material structure evolution caused by irradiation.

Description

technical field [0001] The present application relates to a method and system for simulating the structural evolution of materials caused by irradiation. Background technique [0002] In the irradiated environment, the incident particles collide with the atoms in the material and cause dislocation, thus forming supersaturated defects in the material. Under the action of temperature field, stress field, and concentration field, the defects in the material interact with each other, and between defects and solute / impurity elements to form defect clusters, defect-solute clusters, and these clusters further aggregate and grow , thereby changing the microstructure of the material, and ultimately affecting the macroscopic properties of the material. Changes in the macroscopic properties of materials, especially the degradation of mechanical properties, will affect the safety and economics of reactors, so it is very important to predict the evolution process of material microstruct...

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Application Information

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IPC IPC(8): G16C10/00G16C20/70
Inventor 贺新福豆艳坤王东杰贾丽霞杨文吴石曹晗曹金利
Owner CHINA INSTITUTE OF ATOMIC ENERGY
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