CN111695244A - Material irradiation defect storage method suitable for multivariate SRSCD simulation - Google Patents

Abstract

The invention provides a material irradiation defect storage method suitable for multivariate SRSCD simulation, which can realize efficient storage of defects and reactions, and fast search, update, insert and delete operations. The method includes: creating a Defect-Reaction List based on a linked list according to the defects in the initial state of the SRSCD simulation system and the reactions that the defects can participate in; randomly selecting a reaction from the defect-reaction list; for the selected reaction, traverse each reaction search for defects of the same type as the reactants in the defect-reaction list, and perform corresponding operations according to the number of defects found; wherein, the operations include: update, insert, delete; for the selected reactions, traverse each product , to find out whether there are defects of the same type as the product type in the defect-reaction list, and perform corresponding operations according to the search results.

Description

A Method for Storage of Irradiation Defects in Materials Suitable for Multivariate SRSCD Simulation

technical field

The invention relates to the field of nuclear material irradiation damage simulation and high-performance computing, in particular to a material irradiation defect storage method suitable for multivariate SRSCD simulation.

Background technique

The service performance of structural materials in nuclear reactors mainly depends on the microstructural evolution under irradiation, which is driven by phenomena at different time and spatial scales. For example, cascading collisions typically occur within a few picoseconds, spanning tens of nanometers, while the subsequent defect diffusion and its resulting other defect evolution behaviors take seconds or even longer, spanning spatially from micrometers to micrometers. meters and even longer scales.

Cluster Dynamics (CD), which is developed based on the mean field velocity theory, has become an effective means to deal with such long time and space scale problems. The "mean field" feature makes CD not limited by the time and space scale, and can simulate the defect evolution under very high irradiation dose (100dpa (displacements per atom)) and time scale (seconds to years). Under the mean-field assumption, the evolution of irradiated defects over time is described as a series of ordinary differential equations (ODEs) of defect concentration versus time as follows:

Among them, the first item on the right is the generation rate of defect i (0-order reaction); the second and third items are the rate at which defect i becomes other defects and other defects become defect i (1-order reaction); the fourth item and the fifth term represents the rate at which the reaction between the two defects leads to the disappearance and generation of defect i (second-order reaction). It can be seen that the above evolution equations are a set of coupled differential equations, and the number of equations generally increases exponentially with the increase of defect types, reaching 10 ⁶ to 10 ¹² . At this time, an approximate method is required to solve. The grouping method and the Fokker-Planck method are two commonly used methods at present. However, its solving ability is limited by the dimension of the ODE system (ie, defect types), and it is usually difficult to deal with the evolution of complex defect clusters.

Another method for solving CD is Stochastic Cluster Dynamics (SCD), which is a stochastic variant of CD that limits the above-mentioned defect concentration by confining the mean field CD to a finite volume V. The evolution equation is transformed into the number of defects evolving integer-valued in the confined volume V. SCD simulates the evolution process of defects in a finite volume by random sampling, thus avoiding the combinatorial expansion of a large number of ODEs, and is very suitable for dealing with the evolution of complex defect clusters. It is precisely because it considers the evolution of defects in a finite volume that if multiple such volume elements are considered, coupled with the difference in defect concentration and diffusion between different volume elements, the stochastic cluster dynamics can have spatial resolution, that is, spatial resolution Stochastic Cluster Dynamics (Spatially Resolved Stochastic Cluster Dynamics, SRSCD).

In SRSCD, it is considered that the defects in each volume element are uniformly distributed, the defects can be aggregated and decomposed, and there is a concentration difference between the volume elements and the resulting diffusion, and the reaction rates of various reactions between the defects are determined by the classical CD method. Derived, the choice of reaction and the time increment are determined by the classical kinetic Monte Carlo (KMC) algorithm. During the simulation, the defects involved in the reaction need to be updated after each reaction occurs, and the corresponding reaction is updated, which may involve the deletion of old defects/reactions, the addition of new defects/reactions, and the update of reaction rates. In addition, the number of reactions rapidly grows to thousands or even millions as the simulation progresses, and the type and size of defects grow dynamically as the reaction progresses. Achieving the correct updating of defects and their reactions requires efficient locating of the defects involved in the reactions during the simulation, as well as the reactions associated with the changed defects. This requires the establishment of a suitable data structure to achieve efficient storage of defects and reactions, as well as fast lookup, update, insert and delete operations. However, in view of the characteristics of diverse and dynamic growth of defect types and reaction types in multivariate SRSCD simulations, and the reaction types are closely related to the defect types involved in the reaction, the data structure adopted in the prior art cannot achieve efficient storage of defects and reactions, and fast storage of defects and reactions. Find, update, insert and delete operations.

SUMMARY OF THE INVENTION

The technical problem to be solved by the present invention is to provide a material irradiation defect storage method suitable for multivariate SRSCD simulation, so as to solve the problems existing in the prior art that cannot realize efficient storage of defects and reactions, and quickly search, update, insert and delete operational problems.

In order to solve the above-mentioned technical problems, an embodiment of the present invention provides a method for storing irradiation defects of materials suitable for multivariate SRSCD simulation, including:

According to the defects in the initial state of the SRSCD simulation system and the reactions that the defects can participate in, a Defect-Reaction List based on a linked list is created, where SRSCD represents spatially resolved stochastic cluster dynamics, and Defect-ReactionList represents the defect-reaction list;

Randomly select a reaction from the Defect-Reaction List;

For the selected reaction, traverse each reactant, find defects of the same type as the reactant in the Defect-Reaction List, and perform corresponding operations according to the number of defects found; wherein, the operations include: update, insert, delete;

For the selected reaction, traverse each product to find out whether there are defects of the same type as the product in the Defect-Reaction List, and perform corresponding operations according to the search results.

Further, according to the defects in the initial state of the SRSCD simulation system and the reactions that the defects can participate in, creating the Defect-Reaction List based on the linked list includes:

Construct the structure defectHead for storing the head node of the defect list, the structure defect for storing the defect, and the structure reaction for storing the reaction;

According to the constructed structures defectHead, defect, reaction and SRSCD to simulate the defects in the initial state of the system and the reactions that the defects can participate in, a Defect-Reaction List based on the linked list is created.

Further, the members in the structure defectiveHead include: cell and *defectList, where cell represents the volume element number, and *defectList represents the pointer to the defect;

The members in the structure defect include: defectType, num, isMobile, *down and *right; among them, defectType represents the defect type, num represents the number of defects of type defectType, isMobile is used to identify whether the defect is a movable defect, *down Represents the pointer to the next defect, *right represents the pointer to the reaction;

The members in the structure reaction include: type, numReactions, numProducts, reactions, products, cell, taskid, reactionRate, and *right; among them, type is used to identify the type of reaction, numReactions is the number of reactions, and numProducts is the number of reactants. number, reactions is the type of reaction, products is the type of product, cell is the volume element number where the product is located, taskid is the process number where the product is located, reactionRate is the reaction rate of the reaction, and *right represents the pointer to the next reaction.

Further, the created Defect-Reaction List has a total of three dimensions, of which the first dimension is a two-dimensional array of type defectHead, which is the head node of the defect list. The number of behavior volume elements in the two-dimensional array is listed as "layer". "quantity;

The second dimension is a linked list of type defect, which is used to store all defects in the corresponding volume element, and store defects in layers according to the type of defects;

The third dimension is a linked list of type reaction, which is used to store the reactions related to each defect in the volume element.

Further, before randomly selecting a reaction from the Defect-Reaction List, the method further includes:

Create a movable defect list mobileDefectList for movable defects to store movable defects;

Among them, the movable defect list mobileDefectList has a total of 2 dimensions, the first dimension is a two-dimensional array of type defectHead, which is the head node of the defect list, the number of behavior volume elements in the two-dimensional array, and the number of columns listed as "layers";

The second dimension is a linked list of type defect, which is used to store all defects in the corresponding volume element, and store defects in layers according to the type of defects;

And set each defect's *right pointer to null to update the aggregated reaction.

Further, for the selected reaction, traverse each reactant, find defects of the same type as the reactant type in the Defect-Reaction List, and perform corresponding operations according to the number of found defects, including:

For the selected reaction, traverse each reactant, find the same type of defects in the Defect-ReactionList according to the type of the reactant, and judge whether the number of defects found is greater than 1;

If it is greater than 1, the number of defects is reduced by 1, and the reaction and reaction rate related to the defect are updated;

Otherwise, the defect and associated reactions are removed from the Defect-Reaction List.

Further, the described deletion of this defect and related reactions from the Defect-Reaction List includes:

If the deleted defect is an immovable defect, after deleting the defect, delete the related reactions in turn;

If the deleted defect is a movable defect, after deleting the defect and its related reactions, traverse other defects, and delete the aggregation reaction related to the movable defect in the reaction list of each defect.

Further, for the selected reaction, traverse each product to find out whether there are defects of the same type as the product type in the Defect-Reaction List, and perform corresponding operations according to the search results, including:

For the selected reaction, traverse each product to find out whether there are defects of the same type as the product type in the Defect-Reaction List;

If it exists, add 1 to the number of defects, and update the reaction and reaction rate related to the defect;

Otherwise, insert the defect and related reactions into the Defect-Reaction List.

Further, the described defect and related reactions inserted into the Defect-Reaction List include:

If the inserted defect is an immovable defect, after the defect is inserted, the related reactions are inserted in sequence;

If the inserted defect is a movable defect, after the defect and its related reactions are inserted, other defects are traversed, and the aggregation reaction related to the movable defect is added after the reaction list of each defect.

The beneficial effects of the above-mentioned technical solutions of the present invention are as follows:

In the above scheme, according to the defects in the initial state of the SRSCD simulation system and the reactions that the defects can participate in, a Defect-Reaction List based on a linked list is created, where SRSCD represents spatially resolved stochastic cluster dynamics; one is randomly selected from the Defect-Reaction List. Reaction; for the selected reaction, traverse each reactant, look for defects of the same type as the reactant in the Defect-Reaction List, and perform corresponding operations according to the number of defects found; for the selected reaction, traverse each product, find Whether there is a defect of the same type as the product type in the Defect-Reaction List, perform corresponding operations according to the search results; in this way, the defect types and reaction types in the multivariate SRSCD simulation are diverse, dynamically growing, and the reaction types are closely related to the defect types involved in the reaction. Relevant features, based on the idea of linked list, adopt an efficient storage structure suitable for defects and their reactions in multivariate SRSCD simulation - Defect-ReactionList, on the basis of saving memory, realize efficient storage of defects and reactions, as well as fast search and update , insert and delete operations, thereby improving the simulation efficiency of SRSCD.

Description of drawings

1 is a schematic flowchart of a material irradiation defect storage method suitable for multivariate SRSCD simulation provided by an embodiment of the present invention;

FIG. 2 is a detailed flowchart of a method for storing irradiation defects of materials suitable for multivariate SRSCD simulation provided by an embodiment of the present invention;

3 is a schematic structural diagram of a structure used in the Defect-Reaction List provided by an embodiment of the present invention;

4 is a schematic diagram of six diffusion directions provided by an embodiment of the present invention;

5 is a schematic diagram of a Defect-Reaction List provided by an embodiment of the present invention;

6 is a schematic diagram of a deletion defect and an update related reaction provided by an embodiment of the present invention;

FIG. 7 is a schematic diagram of an insertion defect and an update-related reaction according to an embodiment of the present invention.

Detailed ways

In order to make the technical problems, technical solutions and advantages to be solved by the present invention more clear, the following will be described in detail with reference to the accompanying drawings and specific embodiments.

Aiming at the existing problems of incapable of realizing efficient storage of defects and reactions, as well as fast search, update, insert and delete operations, the invention provides a material irradiation defect storage method suitable for multivariate SRSCD simulation.

In this embodiment, in order to better understand the present invention, the related terms of defects and reactions are briefly explained as follows:

(1) Defects

Defects include: movable defects and immovable movable defects; among which,

Movable defects refer to defects that can undergo diffusion reactions;

Immovable defects refer to defects that cannot diffuse.

(2) Reaction

For each reaction, the defects involved in the reaction are called reactants, and the defects produced by the reaction are products. The reactions between defects mainly include the following five categories:

0-order reaction: refers to the generation of initial defects, and the reactant is 0; if it is electron irradiation, the product is 2 point defects (vacancies and self-interstitial atoms); if it is neutron irradiation, the product is multiple Defects, in this example, the number of products can be marked with -1;

1st-order reaction: including decomposition reaction (dissociation) and sink absorption and disappearance reaction (sinkRemovel), among which, dissociation has one reactant and two products; sinkRemovel has one reactant and two products; point defect The dissociation reaction cannot occur, only the movable defect can have the sinkRemovel reaction;

Diffusion: Defects diffuse from one volume element to another. The reactant is 1, and the product is 1;

Second-order reaction: It is a clustering reaction, at least one movable defect is involved, there are two reactants, and there are 0, 1 or more products, and the specific number of products depends on the type of reactants.

As shown in FIG. 1 , a method for storing material irradiation defects suitable for multivariate SRSCD simulation provided by an embodiment of the present invention includes:

S101 , according to the defects in the initial state of the SRSCD simulation system and the reactions that the defects can participate in, create a Defect-Reaction List based on a linked list, where SRSCD represents spatially resolved stochastic cluster dynamics, where Defect-Reaction List represents a defect-reaction list ;

S102, randomly select a reaction from the Defect-Reaction List;

S103, for the selected reaction, traverse each reactant, search for defects of the same type as the reactant type in the Defect-Reaction List, and perform corresponding operations according to the number of found defects; wherein, the operations include: update, insert, delete;

S104, for the selected reaction, traverse each product, find out whether there is a defect of the same type as the product type in the Defect-Reaction List, and perform a corresponding operation according to the search result.

According to the method for storing material irradiation defects suitable for multivariate SRSCD simulation according to the embodiment of the present invention, a Defect-ReactionList based on a linked list is created according to the defects in the initial state of the SRSCD simulation system and the reactions that the defects can participate in, wherein SRSCD represents spatial resolution Random cluster dynamics; randomly select a reaction from the Defect-Reaction List; for the selected reaction, traverse each reactant, look for defects of the same type as the reactant in the Defect-Reaction List, and execute according to the number of defects found Corresponding operations; for the selected reaction, traverse each product to find out whether there are defects of the same type as the product type in the Defect-Reaction List, and perform corresponding operations according to the search results; in this way, for the defect types and reaction types in the multivariate SRSCD simulation The characteristics of diversity, dynamic growth, and the type of reaction are closely related to the type of defect involved in the reaction. Based on the idea of linked list, an efficient storage structure suitable for defects and their reactions in multivariate SRSCD simulation is adopted - Defect-Reaction List, which saves memory. On this basis, efficient storage of defects and reactions, as well as fast search, update, insert, and delete operations are realized, thereby improving the simulation efficiency of SRSCD.

In the aforementioned specific embodiment of the method for storing irradiation defects of materials suitable for multivariate SRSCD simulation, further, as shown in FIG. 2 , according to the defects in the initial state of the SRSCD simulation system and the reactions that the defects can participate in, a linked list is created based on The Defect-Reaction List includes:

Construct the structure defectHead for storing the head node of the defect list, the structure defect for storing the defect, and the structure reaction for storing the reaction;

According to the constructed structures defectHead, defect, reaction and SRSCD to simulate the defects in the initial state of the system and the reactions that the defects can participate in, a Defect-Reaction List based on the linked list is created.

In the above-mentioned specific embodiment of the method for storing irradiation defects of materials suitable for multivariate SRSCD simulation, further, as shown in FIG. 3 , the members in the structural body defectHead include: cell and *defectList, where cell represents the volume element number, *defectList represents a pointer to a defect;

The members in the structure defect include: defectType, num, isMobile, *down, and *right; where defectType represents the defect type, and numSpecies is equal to the largest element species considered by the SRSCD simulation system (for example, the numSpecies of the Fe-Cu system is 2 , the numSpecies of the Fe-Cu-He system is 3); num represents the number of defects of type defectType; isMobile is used to identify whether the defect is a movable defect (for example, a movable defect, isMobile=1; an immovable defect, isMobile= 0); *down indicates the pointer to the next defect; *right indicates the pointer to the reaction;

The members in the structure reaction include: type, numReactions, numProducts, reactions, products, cell, taskid, reactionRate, and *right; among them, type is used to identify the type of reaction, numReactions is the number of reactions, and components is the current defect. The number of element species, that is, numSpecies≥components, if the type of reaction is a dissociation reaction, the value of numReactions depends on the number of element species contained in the defects related to the dissociation reaction components; numProducts is the number of reactants; reactions is the type of reaction ; products is the type of the product; cell is the volume element number where the product is located; taskid is the process number where the product is located (for parallel simulation); reactionRate is the reaction rate of the reaction; *right indicates the pointer to the next reaction.

In this embodiment, Fig. 3 is the structure used in the Defect-Reaction List, wherein the dashed arrows represent the structure types pointed to by the pointer-type members in the structure, and the solid arrows represent 4 types of reactions (dissociation, sinkRemovel, diffusion and clustering) The sequence stored in the Defect-Reaction List. It should be pointed out that the 0-order reactions are not stored in the Defect-Reaction List, but are stored separately.

In this embodiment, for the diffusion reaction, there are 6 diffusion directions, right, left, front, back, up, and down, as shown in FIG. 4 .

In the aforementioned specific implementation of the method for storing irradiation defects of materials suitable for multivariate SRSCD simulation, further, as shown in FIG. 5 , the created Defect-Reaction List has three dimensions in total, wherein the first dimension is the type of defectHead The two-dimensional array of is the head node of the defect list, the number of behavioral volume elements in the two-dimensional array, and the number of columns as "levels", where the number of levels is related to numSpecies;

The second dimension is a linked list of type defect, which is used to store all defects in the corresponding volume element, and store defects in layers according to the type of defects;

The third dimension is a linked list of type reaction, which is used to store the reactions related to each defect in the volume element. The defect is used as the head node of the reaction linked list. For each defect, the reactions related to it are stored in turn; for Clustering reactions , and sequentially store the clustering reaction between the defect and each movable defect in the volume element.

In this embodiment, in FIG. 5 , “def” is an abbreviation of defect, indicating a defect; “reac” is an abbreviation of reaction, indicating a reaction.

In the above-mentioned specific embodiment of the method for storing irradiation defects of materials suitable for multivariate SRSCD simulation, further, before randomly selecting a reaction from the Defect-Reaction List, the method further includes:

Create a movable defect list mobileDefectList for movable defects to store movable defects;

Among them, the movable defect list mobileDefectList has a total of 2 dimensions. The first dimension is a two-dimensional array of type defectHead, which is the head node of the defect list. The number of behavior volume elements in the two-dimensional array is listed as "level" (level) quantity;

The second dimension is a linked list of type defect, which is used to store all defects in the corresponding volume element, and store defects in "layers" according to the type of defects;

And set each defect's *right pointer to null to update the Clustering response.

In this embodiment, the created list mobileDefectList only uses the first dimension and the second dimension in FIG. 5 .

In this embodiment, randomly selecting a reaction from the Defect-Reaction List includes:

若满足，则不再去Defect-Reaction List中选择反应，若不满足，再在Defect-Reaction List中依次查看每一“层”的每个缺陷所对应的每个反应，利用随机数选择一个反应μ，其中，反应μ满足

其中，R_v为第v个反应的反应速率；R_tot为总反应速率；r₁为随机数，r₁∈(0，1]。First check whether the 0-order reaction is satisfied

If it is satisfied, do not go to the Defect-Reaction List to select the reaction, if not, then check each reaction corresponding to each defect of each "layer" in the Defect-Reaction List in turn, and use random numbers to select a reaction μ, where the reaction μ satisfies

Among them, R _v is the reaction rate of the vth reaction; R _tot is the total reaction rate; r ₁ is a random number, r ₁ ∈ (0, 1].

In the above-mentioned specific embodiment of the method for storing irradiation defects of materials suitable for multivariate SRSCD simulation, further, for the selected reaction, traverse each reactant to search for defects of the same type as the reactant in the Defect-Reaction List , and perform corresponding actions based on the number of defects found including:

For the selected reaction, traverse each reactant, find the same type of defects in the Defect-ReactionList according to the type of the reactant, and judge whether the number of defects found is greater than 1;

If it is greater than 1, the number of defects is reduced by 1, and the reaction and reaction rate related to the defect are updated;

Otherwise, the defect and associated reactions are removed from the Defect-Reaction List.

In this embodiment, for the selected reactions, traverse each reaction, and search the Defect-Reaction List for defects of the same type according to the type of reactants. If the number of defects found is greater than 1, the defects and related reactions are updated. Proceed as follows:

A1. The number of defects is reduced by 1. If the defect is a movable defect, the corresponding number of defects in the mobileDefectList will be reduced by 1 at the same time;

A2. Update the reaction rates of the related Dissociation, sinkRemovel, Diffusion, and Clustering reactions in turn, according to whether the reaction rate is equal to 0, and the reaction in the reaction list pointed to by the defect *right pointer in Figure 3. Update, including the following possible operate:

Update reaction rate: find the corresponding reaction and update its reaction rate;

Delete reaction: The operation of deleting the reaction is the same as the operation of deleting the defect in Figure 6;

Insertion reaction: The operation of deletion reaction is the same as the operation of inserting defects in Figure 7;

If the number of defects found is less than or equal to 1, delete the defect and related reactions from the Defect-Reaction List, as shown in Figure 6, if the defect is a movable defect, delete the corresponding defect from the mobileDefectList at the same time.

In the above-mentioned specific embodiment of the method for storing irradiation defects of materials suitable for multivariate SRSCD simulation, further, the deletion of the defect and related reactions from the Defect-Reaction List includes:

If the deleted defect is an immovable defect, after deleting the defect, delete the related reactions in turn, as shown in Figure 6(a);

If the deleted defect is a movable defect, after deleting the defect and its related reactions, traverse other defects, and delete the Clustering reaction related to the movable defect in the reaction list of each defect, as shown in Figure 6(b) .

In this embodiment, FIG. 6 is a schematic diagram of a “deletion defect” and an update related reaction. Among them, the realization arrow indicates the pointer pointing, the dot-dash line indicates the newly inserted defect and reaction, the small "×" indicates that the pointing of the pointer is disconnected, and the large "×" indicates the deletion of the defect/reaction.

In the aforementioned specific embodiment of the method for storing irradiation defects of materials suitable for multivariate SRSCD simulation, further, for the selected reaction, traverse each product to find out whether there is a defect of the same type as the product in the Defect-Reaction List , and perform corresponding operations according to the search results, including:

For the selected reaction, traverse each product to find out whether there are defects of the same type as the product type in the Defect-Reaction List;

If it exists, add 1 to the number of defects, and update the reaction and reaction rate related to the defect;

Otherwise, insert the defect and related reactions into the Defect-Reaction List.

In this embodiment, for the selected reaction, traverse each product to find out whether there is a defect of the same type as the product in the Defect-Reaction List, and if so, update the defect and related reactions. The specific steps are as follows:

B1. Add 1 to the number of defects. If the defect is a movable defect, add 1 to the corresponding number of defects in the mobileDefectList at the same time;

B2. Update the reaction rates of the related Dissociation, sinkRemovel, Diffusion, and Clustering reactions in turn, according to whether the reaction rate is equal to 0, and the reaction in the reaction list pointed to by the defect *right pointer in Figure 3. Update, including the following possible operate:

Update reaction rate: find the corresponding reaction and update its reaction rate;

Delete reaction: The operation of deleting the reaction is the same as the operation of deleting the defect in Figure 6;

Insertion reaction: The operation of deletion reaction is the same as the operation of differential defect in Figure 7;

Otherwise, insert the defect and related reactions into the Defect-Reaction List, as shown in Figure 7.

In the above-mentioned specific embodiment of the method for storing irradiation defects of materials suitable for multivariate SRSCD simulation, further, the inserting the defect and the related reaction into the Defect-Reaction List includes:

If the inserted defect is an immovable defect, after the defect is inserted, the related reactions are inserted in sequence, as shown in Figure 7(a);

If the inserted defect is a movable defect, after inserting the defect and its related reactions, traverse other defects, and add the aggregation reaction related to the movable defect after the reaction list of each defect, as shown in Figure 7(b) Show.

In this embodiment, Fig. 7 is a schematic diagram of "insert defect" and update related reactions, wherein the realization arrow indicates the pointer pointing, the dot-dash line indicates the newly inserted defect and reaction, and "x" indicates disconnecting the pointer pointing.

Compared with the prior art, the present invention has the following beneficial effects:

1) In SRSCD, with the progress of the simulation, the types of defects and reaction types in the system are constantly growing dynamically, and the number will rapidly increase to one million or even more. The Defect-Reaction List of the present invention allocates discontinuous spaces for defects and reactions to be stored in the computer based on the idea of a linked list, thereby realizing effective storage of defects and reactions, rapid addition of new defects and reactions, and rapid deletion of old defects and reactions. operate;

2) In the SRSCD simulation, five types of reactions are mainly involved. Except for the 0-order reaction, the other four types of reactions are closely related to the types of their reactants. Whenever a new defect type is added, it is necessary to add four types of reactions related to it. ; and every time an old defect type is removed, all four types of reactions it participates in need to be removed. The Defect-Reaction List of the present invention stores the defects and the reactions in association by setting a pointer to the reaction in the defect structure, so that the above operations can be performed quickly and accurately.

The above are the preferred embodiments of the present invention. It should be pointed out that for those skilled in the art, without departing from the principles of the present invention, several improvements and modifications can be made. These improvements and modifications It should also be regarded as the protection scope of the present invention.

Claims (9)

1. a material irradiation defect storage method applicable to multivariate SRSCD simulation, is characterized in that, comprises: According to the defects in the initial state of the SRSCD simulation system and the reactions that the defects can participate in, a Defect-Reaction List based on a linked list is created, where SRSCD represents spatially resolved stochastic cluster dynamics, and Defect-Reaction List represents the defect-reaction list; Randomly select a reaction from the Defect-Reaction List; For the selected reaction, traverse each reactant, find defects of the same type as the reactant in the Defect-Reaction List, and perform corresponding operations according to the number of defects found; wherein, the operations include: update, insert, delete; For the selected reaction, traverse each product to find out whether there are defects of the same type as the product in the Defect-Reaction List, and perform corresponding operations according to the search results. 2. the material irradiation defect storage method suitable for multivariate SRSCD simulation according to claim 1, is characterized in that, described according to the defect that SRSCD simulation system initial state and the reaction that the defect can participate in, create the Defect- The Reaction List includes: Construct the structure defectHead for storing the head node of the defect list, the structure defect for storing the defect, and the structure reaction for storing the reaction; According to the constructed structures defectHead, defect, reaction and SRSCD to simulate the defects in the initial state of the system and the reactions that the defects can participate in, a linked list-based Defect-Reaction List is created. 3. the material irradiation defect storage method suitable for multivariate SRSCD simulation according to claim 2, is characterized in that, the member in the structural body defectHead comprises: cell and *defectList, wherein, cell represents volume element number, *defectList represents a pointer to the defect; The members in the structure defect include: defectType, num, isMobile, *down and *right; among them, defectType represents the defect type, num represents the number of defects of type defectType, isMobile is used to identify whether the defect is a movable defect, *down Represents the pointer to the next defect, *right represents the pointer to the reaction; The members in the structure reaction include: type, numReactions, numProducts, reactions, products, cell, taskid, reactionRate, and *right; among them, type is used to identify the type of reaction, numReactions is the number of reactions, and numProducts is the number of reactants. number, reactions is the type of reaction, products is the type of product, cell is the volume element number where the product is located, taskid is the process number where the product is located, reactionRate is the reaction rate of the reaction, and *right represents the pointer to the next reaction. 4. The method for storing material irradiation defects suitable for multivariate SRSCD simulation according to claim 1, wherein the created Defect-Reaction List has three dimensions in total, wherein the first dimension is a two-dimensional type of defectHead The array is the head node of the defect linked list, the number of behavior volume elements in the two-dimensional array, and the number of columns as "layers"; The second dimension is a linked list of type defect, which is used to store all defects in the corresponding volume element, and store defects in "layers" according to the type of defects; The third dimension is a linked list of type reaction, which is used to store the reactions related to each defect in the volume element. 5. The material irradiation defect storage method suitable for multivariate SRSCD simulation according to claim 1, characterized in that, before randomly selecting a reaction from the Defect-Reaction List, the method further comprises: Create a movable defect list mobileDefectList for movable defects to store movable defects; Among them, the movable defect list mobileDefectList has a total of 2 dimensions, the first dimension is a two-dimensional array of type defectHead, which is the head node of the defect list, the number of behavior volume elements in the two-dimensional array, and the number of columns listed as "layers"; The second dimension is a linked list of type defect, which is used to store all movable defects in the corresponding volume element, and the defects are stored in "layers" according to the type of defects; And set each defect's *right pointer to null to update the aggregated reaction. 6. The material irradiation defect storage method suitable for multivariate SRSCD simulation according to claim 1, characterized in that, for the selected reaction, traverse each reactant, look up the type and the reactant type in the Defect-Reaction List For the same defects, the corresponding operations performed according to the number of defects found include: For the selected reaction, traverse each reactant, find the same type of defects in the Defect-Reaction List according to the type of the reactant, and judge whether the number of defects found is greater than 1; If it is greater than 1, the number of defects is reduced by 1, and the reaction and reaction rate related to the defect are updated; Otherwise, the defect and associated reactions are removed from the Defect-Reaction List. 7. The method for storing material irradiation defects suitable for multivariate SRSCD simulation according to claim 6, wherein the deletion of the defect and the relevant reaction from the Defect-Reaction List comprises: If the deleted defect is an immovable defect, after deleting the defect, delete the related reactions in turn; If the deleted defect is a movable defect, after deleting the defect and its related reactions, traverse other defects, and delete the aggregation reaction related to the movable defect in the reaction list of each defect. 8. The material irradiation defect storage method suitable for multivariate SRSCD simulation according to claim 1, characterized in that, for the selected reaction, traverse each product to find out whether there is a type and a product type in the Defect-Reaction List For the same defect, the corresponding operations performed according to the search results include: For the selected reaction, traverse each product to find out whether there are defects of the same type as the product type in the Defect-Reaction List; If it exists, add 1 to the number of defects, and update the reaction and reaction rate related to the defect; Otherwise, insert the defect and related reactions into the Defect-Reaction List. 9. The material irradiation defect storage method suitable for multivariate SRSCD simulation according to claim 8, wherein the inserting the defect and the relevant reaction into the Defect-Reaction List comprises: If the inserted defect is an immovable defect, after the defect is inserted, the related reactions are inserted in sequence; If the inserted defect is a movable defect, after the defect and its related reactions are inserted, other defects are traversed, and the aggregation reaction related to the movable defect is added after the reaction list of each defect.

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