Grain boundary structure searching method based on defect properties and multiscale simulation

A search method, multi-scale technology, applied in special data processing applications, instruments, electrical digital data processing, etc., can solve problems such as changing structure

Active Publication Date: 2018-12-07
HEFEI INSTITUTES OF PHYSICAL SCIENCE - CHINESE ACAD OF SCI
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

These irradiation defects are often segregated to deficient traps such as grain boundaries, which in turn may alter their structure

Method used

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  • Grain boundary structure searching method based on defect properties and multiscale simulation
  • Grain boundary structure searching method based on defect properties and multiscale simulation
  • Grain boundary structure searching method based on defect properties and multiscale simulation

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Embodiment 1

[0035] This embodiment provides a grain boundary structure search method based on defect properties and multi-scale simulation, such as figure 1 , 2 As shown in (M0-M2), when only considering the occupancy of defects, the following steps are included:

[0036] Step S1: Establish an initial grain boundary model with a certain size according to the heavy site lattice theory, and relax it. In this step, the model size of the vertical grain boundary is recommended to be 2 nanometers;

[0037] Calculate the lattice point defect formation energy in the range of 1 nanometer near the grain boundary, and the calculation method of the defect formation energy Ef is:

[0038] Ef=E 2 -E 1 ±Ecoh

[0039] Among them, E 1 and E 2 are the total energy of the perfect grain boundary and the grain boundary with defects, and Ecoh is the cohesive energy of the lattice point in the bulk;

[0040] According to the calculated lattice point defect formation energy near the grain boundary, the po...

Embodiment 2

[0055] This embodiment provides a grain boundary structure search method based on defect properties and multi-scale simulation, such as figure 2 (M0-M3), as shown in 3, in the case of considering both the occupancy property of the defect and the clustering process of the defect, the following steps are included:

[0056] Step S1: Establish an initial grain boundary model with a certain size according to the heavy site lattice theory, and relax it. In this step, the model size of the vertical grain boundary is recommended to be 2 nanometers;

[0057] Calculate the lattice point defect formation energy in the range of 1 nanometer near the grain boundary, and the calculation method of the defect formation energy Ef is:

[0058] Ef=E 2 -E 1 ±Ecoh

[0059] Among them, E 1 and E 2 are the total energy of the perfect grain boundary and the grain boundary with defects, and Ecoh is the cohesive energy of the lattice point in the bulk;

[0060] According to the calculated lattice...

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Abstract

The invention discloses a grain boundary structure searching method based on defect properties and multiscale simulation, and belongs to the technical field of nuclear material irradiation damage simulation. The method combines defect energetics properties with the multiscale simulation, a concentration relationship between a grain boundary structure and energy as well as defects is investigated,and a grain boundary structure change process induced by radiation defects can be given. Compared with an existing simulation method, the method considers a defect occupation and evolution process, and has a better physical meaning.

Description

technical field [0001] The technical field of nuclear material radiation damage simulation of the present invention, in particular, relates to a grain boundary structure search method based on defect properties and multi-scale simulation. Background technique [0002] When materials are irradiated by high-energy particles (such as neutrons and ions), radiation defects such as vacancies and self-interstitial atoms will be generated. These irradiation defects usually segregate to deficient traps such as grain boundaries, which in turn may alter their structure. There may be two ways in which defects interact with grain boundaries. On the one hand, the grain boundary has a definite structure. As the background of defect movement, the defect can diffuse and cluster; on the other hand, the defect will cause the grain boundary structure to change, causing the phase transition of the grain boundary, and the defect eventually becomes a part of the grain boundary structure. And los...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F17/50
CPCG06F30/20
Inventor 李祥艳郝丛宇许依春张艳革尤玉伟孔祥山刘伟吴学邦刘长松方前锋王先平张涛
Owner HEFEI INSTITUTES OF PHYSICAL SCIENCE - CHINESE ACAD OF SCI
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