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Multidimensional simulating method for hydrogen retention and desorption in tungsten in radiation environment

A technology of irradiation environment and simulation method, applied in instrumentation, computational theoretical chemistry, informatics, etc., can solve the problem that it is difficult to simulate the long-term co-evolution of hydrogen and irradiation defects.

Active Publication Date: 2019-06-21
HEFEI INSTITUTES OF PHYSICAL SCIENCE - CHINESE ACAD OF SCI
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Problems solved by technology

However, in reality, the co-evolution of irradiation defects and hydrogen in tungsten often has a time span of several hours or even days, and it is difficult to simulate the long-term evolution of hydrogen and irradiation defects in tungsten under the irradiation environment only by using the first-principles method. temporal coevolution

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  • Multidimensional simulating method for hydrogen retention and desorption in tungsten in radiation environment
  • Multidimensional simulating method for hydrogen retention and desorption in tungsten in radiation environment
  • Multidimensional simulating method for hydrogen retention and desorption in tungsten in radiation environment

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[0036] The application will be described in further detail below in conjunction with the accompanying drawings. It is necessary to point out that the following specific embodiments are only used to further illustrate the application, and cannot be interpreted as limiting the protection scope of the application. The above application content makes some non-essential improvements and adjustments to this application.

[0037] combine Figure 1 to Figure 3 As shown, a multi-scale simulation method for hydrogen retention and desorption in tungsten under the irradiation environment proposed by the present invention includes the following steps:

[0038] S1. Using IM3D software, the BCA method is used to simulate the primary off-site damage caused by hydrogen ion bombardment with a certain kinetic energy on the tungsten material. The IM3D software will use the 3D Monte Carlo method to calculate the deceleration process of ions in the material and the collision process with tungsten ...

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Abstract

The invention discloses a multidimensional simulating method for hydrogen retention and desorption in tungsten in a radiation environment. The method comprises the following steps of by means of a binary collision approximation method, calculating a primary off-position damage generated by irradiation and spatial distribution thereof; by means of a density functional theory method, calculating atom scale physical parameters of radiation defects and hydrogen in the tungsten, and estimating the physical parameter of a relatively large defect cluster; and by means of an object dynamics Monte-Carlo method, simulating long-time cooperative evolution of the hydrogen and the radiation defect in the radiation environment. According to the multidimensional simulating method, a DFT, a BCA and an OKMC method are combined, thereby realizing sequence multidimensional analysis of defect evolution. Compared with an existing simulating method, the multidimensional simulating method has advantages of accurately describing hydrogen-defect interaction, improving simulated time and space dimension to above hour / micrometer magnitude, and conveniently examining the influence of micro parameters such asirradiation ion energy, flux and temperature to hydrogen retention / desorption. The multidimensional simulating method is particularly suitable for long-time simulation of hydrogen retention and desorption in the tungsten in the radiation environment.

Description

technical field [0001] The invention relates to the technical field of nuclear material defect evolution simulation technology, in particular to a multi-scale simulation method for hydrogen retention and desorption in tungsten under an irradiation environment. Background technique [0002] Due to its extremely low hydrogen retention and excellent physical properties, tungsten is considered to be the best candidate material for plasma-facing materials in nuclear fusion reactors. However, high-energy particle irradiation in a fusion reactor produces a large number of irradiated defects in tungsten, which affect the physical properties of the material and increase hydrogen retention. It is of scientific and engineering significance to study the co-evolution of hydrogen and irradiation defects in tungsten under irradiation environment. [0003] In order to study the movement and interaction of irradiation defects and hydrogen in tungsten, people usually use the original quantum...

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Application Information

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IPC IPC(8): G16C10/00
Inventor 侯捷孔祥山李祥艳吴学邦刘长松
Owner HEFEI INSTITUTES OF PHYSICAL SCIENCE - CHINESE ACAD OF SCI
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