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Simulation method for vacancy and interstitial atom defects in iron-copper-manganese-nickel quaternary alloy

A technology of interstitial atoms and quaternary alloys, which is applied in the fields of instrumentation, computational theoretical chemistry, and informatics, and can solve problems such as constrained computational costs

Pending Publication Date: 2022-04-05
ZHONGBEI UNIV
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  • Claims
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Problems solved by technology

However, on larger spatial and temporal scales, these methods are powerless due to computational cost

Method used

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  • Simulation method for vacancy and interstitial atom defects in iron-copper-manganese-nickel quaternary alloy
  • Simulation method for vacancy and interstitial atom defects in iron-copper-manganese-nickel quaternary alloy
  • Simulation method for vacancy and interstitial atom defects in iron-copper-manganese-nickel quaternary alloy

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Embodiment Construction

[0043] A method for simulating vacancies and interstitial atom defects in an iron-copper-manganese-nickel quaternary alloy, the method comprising the steps of:

[0044] S1: The establishment of the chemical free energy calculation equation of the iron-copper-manganese-nickel alloy system, the chemical free energy is the chemical free energy that couples the formation energy and concentration of vacancies and interstitial atom defects;

[0045] The establishment of the chemical free energy calculation equation of the iron-copper-manganese-nickel alloy system includes the following contents:

[0046] The chemical free energy f that couples the formation energy and concentration of vacancy and interstitial atom defects chem The calculation equation is:

[0047]

[0048] In the formula, c i is the concentration of component i, i=1, 2, 3, 4, respectively representing Fe, Cu, Mn, Ni, c V is the concentration of vacancies, c I Divided into the concentration of interstitial ato...

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Abstract

The invention particularly relates to a method for simulating vacancy and interstitial atom defects in an iron-copper-manganese-nickel quaternary alloy, and solves the problem that an existing simulation method cannot simulate the influence of defects of a multi-component quaternary alloy on evolution of the multi-component quaternary alloy. The invention discloses a method for simulating vacancy and interstitial atom defects in an iron-copper-manganese-nickel quaternary alloy. The method comprises the following steps: S1, establishing a chemical free energy calculation equation of an iron-copper-manganese-nickel alloy system; s2, establishing a total free energy calculation equation of the iron-copper-manganese-nickel alloy system; s3, establishing a kinetic equation of the irradiation defect of the iron-copper-manganese-nickel alloy system; and S4, simulating by utilizing the kinetic equation of the irradiation defect of the iron-copper-manganese-nickel alloy system to obtain the structure morphology and component evolution of vacancies, interstitial atoms and precipitated phases under the irradiation condition. According to the method, the influence of interaction of vacancy and interstitial atoms and a precipitated phase on morphology evolution of the Fe-Cu-Mn-Ni quaternary alloy under the irradiation condition is considered, and an effective way is provided for guiding a new material and a theoretical basis.

Description

technical field [0001] The invention relates to the technical field of irradiation microstructure evolution, in particular to a simulation method for vacancy and interstitial atom defects in an iron-copper-manganese-nickel quaternary alloy. Background technique [0002] The iron-based service environment in the reactor is harsh. Due to long-term exposure to high temperature, high pressure, high temperature gradient, and high-energy particle irradiation, high-density irradiation tissue damage occurs, and the radiation resistance, corrosion resistance, and tissue stability of the material decrease, which eventually leads to material damage. invalidated. The material in the reactor is bombarded by high-energy particles, and the bombarded atoms leave their own lattice positions, resulting in Frenkel defect pairs composed of vacancies and interstitial atoms. [0003] The research on the microstructure of irradiated materials only through experimental methods has great limitation...

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Application Information

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IPC IPC(8): G16C10/00G16C60/00
Inventor 侯华裴嘉琪李欢庆杨文奎赵宇宏
Owner ZHONGBEI UNIV
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