CN-116070070-B - Reconstruction method of vacancy and helium-hydrogen compound energy curved surface and storage medium

CN116070070BCN 116070070 BCN116070070 BCN 116070070BCN-116070070-B

Abstract

The invention discloses a reconstruction method of an energy curved surface of a vacancy and helium-hydrogen complex and a storage medium, which mainly comprise the steps of S1, calculating energy of a small complex cluster, S2, respectively analyzing variation trend of formation energy of the vacancy and helium complex and the vacancy and hydrogen complex along with p2 and p3, S3, selecting a proper unitary function to fit a relation of the energy of the cluster along with the p2 and p3 when the p1 is given, S4, fitting the relation of unitary function parameters along with the p1, and S5, calculating energy of any cluster and defect energy level. The method is based on a class of unitary functions to reconstruct the energy curved surface of the vacancy and helium-hydrogen compound, and can reproduce the energy and energy level of the defect cluster with high precision. The reconstruction method can well describe the energy of the defect cluster in the known calculation set, and can also well describe the energy of the cluster which is not in the calculation set and the energy level thereof, thereby having good extrapolation.

Inventors

LI XIANGYAN
Qian Fangqing
HU YI
ZHANG YANGE
XU YICHUN
WU XUEBANG
WANG XIANPING
LIU CHANGSONG
FANG QIANFENG

Assignees

中国科学院合肥物质科学研究院

Dates

Publication Date: 20260505
Application Date: 20230131

Claims (6)

1. The reconstruction method of the energy curved surface of the vacancy and helium-hydrogen composite is characterized by comprising the following steps of: S1, calculating energy of a small complex cluster, wherein the small complex cluster refers to a vacancy and helium complex V p1 He p2 and a vacancy and hydrogen complex V p1 H p3 , p1 is more than or equal to 50 and less than or equal to 200, p2 is more than or equal to p1, and p3 is more than or equal to p1; s2, respectively analyzing the formation trend of a vacancy and helium complex V p1 He p2 and a vacancy and hydrogen complex V p1 H p3 along with the p2 and p 3; S3, selecting a proper unitary function to fit the change relation of cluster energy along with p2 and p3 when the given p1, and selecting a Boltzmann function to describe the formation energy of a vacancy and helium complex V p1 He p2 when the given p 1: Wherein B is shaped as Wherein the argument x represents the variable p1, BP (p 1) represents the Boltzmann function, the function parameters [ A1, A2, x0, dx ] are functions of p1, A2 are respectively the minimum and maximum values of the function, x0 represents the center of the function, dx represents the time constant controlling the rate of increase of the function, for a vacancy and hydrogen complex V p1 H p3 , when given p1, an elliptic curve-like function is chosen to describe the formation energy of the complex: Wherein E is shaped as Wherein the argument x represents the variable p1, Representing an ellipse-like function, the function parameters [ A, B, C ] being functions of p 1; s4, fitting a relation of the monobasic function parameter along with the change of p1, and specifically comprising the following steps: s41, fitting all p1 according to the selected unitary function to obtain the change data of the unitary function along with the p 1; s42, selecting a change relation of the unitary function parameter along with p1 in a polynomial fitting step S41; s5, calculating the energy of any cluster and the defect energy level.
2. The method for reconstructing an energy profile of a vacancy and heliehydrogen complex of claim 1, wherein said step S1 comprises the steps of: S11, calculating the configuration and formation energy of the small cluster V p1 ; S12, respectively calculating the configuration and energy of the vacancy and helium complex V p1 He p2 and the vacancy and hydrogen complex V p1 H p3 on the basis of the small cluster V p1 .
3. The method of claim 2, wherein in step S11, the configuration and formation of the small clusters V p1 can invoke a cluster ground state configuration calculation method based on differential evolution.
4. The method of reconstructing an energy surface of a vacancy and helium-hydrogen complex according to claim 2, wherein in the step S12, for the vacancy and helium complex V p1 He p2 , the alternative positions of He are lattice positions where each vacancy in the vacancies V p1 is located, and for the vacancy and hydrogen complex V p1 H p3 , the alternative positions of H are 24 tetrahedral interstitial positions around each vacancy in the region where the vacancies V p1 is located; Each time He and H are newly added, they are added according to V p1 He p2+1 =V p1 He p2 +He 1 ,V p1 H p3+1 =V p1 H p3 +H 1 on the basis of the previous configuration; carrying out static relaxation after each addition, and optimizing the configuration; after all possible occupied positions are calculated, he or H is placed at the lowest energy position.
5. The method of reconstructing an energy profile of a vacancy and heliehydrogen complex of claim 1, wherein said step S5 comprises the steps of: S51, for a given arbitrary cluster V p1 He p2 、V p1 H p3 , calling a change relation fitting expression of the selected unitary function parameter along with p1, and calculating a corresponding function parameter of the unitary function; S52, calling the selected unitary function, and calculating the energy of the clusters when p2 and p3 are respectively given when p1 is given; and S53, calculating the differentiation of the cluster formation energy relative to the number of point defects in the cluster based on the calculated and predicted cluster formation energy, and obtaining the energy level of the corresponding defect near the cluster.
6. A computer readable storage medium storing a computer program which, when executed by a processor, causes the processor to perform the steps of the reconstruction method as claimed in any one of claims 1-5.

Description

Reconstruction method of vacancy and helium-hydrogen compound energy curved surface and storage medium Technical Field The invention belongs to the technical field of nuclear material irradiation damage simulation, and particularly relates to a reconstruction method of a vacancy and helium-hydrogen compound energy curved surface based on a monobasic function and a storage medium. Background The high-energy particles (fission products, fission neutrons or gamma rays, etc.) strike atoms on the lattice and generate defects, the nuclear reaction of which will generate transmutation elements, and the process of radiating generated point defects and transmutation elements is called irradiation damage. The change in macroscopic properties of the material caused by these point defects and transmutation elements is referred to as a material irradiance effect. Because experimental research of the irradiation effect of the material is limited by conditions such as high experimental cost, long experimental time, high observation difficulty of atomic microstructure after irradiation and the like, computer simulation is always one of effective means for researching the irradiation effect of the material. When the material is irradiated by high-energy neutrons in fusion environment, point defects and small defect clusters such as vacancies (V) and clusters thereof (V p1) are generated in the material, and gas atoms helium (He) and hydrogen (H) are generated by transmutation of the material, and the defects are further diffused and aggregated to form large vacancy and helium-hydrogen defect complex clusters such as vacancy and helium complex (V p1Hep2), vacancy and hydrogen complex (V p1Hp3) and vacancy and helium-hydrogen complex (V p1Hep2Hp3). At present, a multi-scale simulation method is often adopted to study the generation, aggregation and dissolution processes of the irradiation defects and the influence mechanism of the irradiation defects on the macroscopic performance of the material. Specifically, when a multiscale method is used to simulate microstructure evolution, defect interaction properties, such as the formation energy of the above-mentioned complex and partial differentiation (defect energy level) of the number of point defects, are generally calculated first. However, due to the current computing power, it is often only possible to compute the structure and energy of clusters smaller than a certain size, while multi-scale modeling actually requires the properties of defect clusters in a fairly large range of sizes, and furthermore, the properties of defect complexes are high-dimensional functions of the number of point defects (e.g., V p1Hep2、Vp1Hp3 is a binary function of p1, p2 and p1, p3, respectively, and V p1Hep2Hp3 is a ternary function of p1, p2, p 3). There is therefore a need to develop efficient methods to model the vacancies and helium-hydrogen complex energies, and thus extrapolate the small-size cluster properties to clusters of arbitrary size. The 2/3 power relation between the cluster energy and p1 is established for the unitary vacancy cluster (V p1) according to the capillary law, and the change trend of the defect cluster energy along with p1 is better described. However, there is no good modeling method for binary and ternary complexes, such as selecting only one two-dimensional function for surface fitting, which is often better for computing data sets, and worse for large cluster energy after extrapolation, thereby limiting the research of the synergy process of vacancies and helium by adopting a multi-scale simulation method. Disclosure of Invention In view of this, the present invention needs to provide a method for reconstructing an energy surface of a vacancy and helium-hydrogen complex, which reconstructs the energy surface of the vacancy and helium-hydrogen complex based on a class of unitary functions, for the energy formed by V p1Hep2 and V p1Hp3, when p1 is given, selects a unitary function satisfying the trend of forming the energy to change with p2 or p3 to describe the energy formed by the complex, and then fits the change relation of the unitary function parameter with p1, so as to reproduce the energy and energy level of the defect cluster with high precision. The reconstruction method can well describe the energy of the defect cluster in the known calculation set, and can also well describe the energy of the cluster which is not in the calculation set and the energy level thereof, thereby having good extrapolation. In order to achieve the above purpose, the present invention adopts the following technical scheme: The invention firstly provides a reconstruction method of an energy curved surface of a vacancy and helium-hydrogen compound, which comprises the following steps: S1, calculating energy of a small complex cluster, wherein the small complex cluster refers to a vacancy and helium complex V p1Hep2 and a vacancy and hydrogen complex V p1Hp3, p1 is more than or eq