CN112885414A - Irradiation damage simulation system and method based on rate theory and cluster dynamics - Google Patents

Irradiation damage simulation system and method based on rate theory and cluster dynamics Download PDF

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CN112885414A
CN112885414A CN202110348121.5A CN202110348121A CN112885414A CN 112885414 A CN112885414 A CN 112885414A CN 202110348121 A CN202110348121 A CN 202110348121A CN 112885414 A CN112885414 A CN 112885414A
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rate theory
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CN112885414B (en
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潘荣剑
吴璐
信天缘
伍晓勇
张伟
覃检涛
席航
王桢
罗浩
米俊峰
李佳文
何文
李玲
张烁
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Nuclear Power Institute of China
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Abstract

The invention discloses an irradiation damage simulation system and method based on a rate theory and cluster dynamics, which relate to the technical field of computer simulation, and the key points of the technical scheme are as follows: the system comprises a core computing module, a control module, a webpage client and an API (application program interface); the webpage client accesses the application program function of the core computing module by using a JSON format protocol in a request/response mode through an API (application programming interface), and the control module controls the core computing module to perform simulation computation; the core calculation module comprises a cluster dynamics module, a rate theory module and a mode selection module. The method can realize the full-period simulation of the irradiation damage in the zirconium-based alloy at the initial and middle and later irradiation stages, thereby predicting the development of the defect structure and the stability of the defect cluster and creatively overcoming the problem that the two methods cannot be directly combined due to different simulation principle processes of the cluster dynamics and rate theory method.

Description

Irradiation damage simulation system and method based on rate theory and cluster dynamics
Technical Field
The invention relates to the technical field of computer simulation, in particular to an irradiation damage simulation system and method based on a rate theory and cluster dynamics.
Background
With the development of computer technology in recent years, numerical simulation is becoming more and more widely used as an important research means in material science research. The multi-scale numerical simulation method is used, and the numerical simulation is carried out by means of a high-performance computing system, so that the advantages of low experiment cost and controllable time are achieved, and the experiment conditions which cannot be achieved by the experiment or even if the required cost is extremely high can be achieved; the method has the defects that the model is difficult to establish, an experimental verification method of a calculation result is yet to be explored, and the problem of interfaces between numerical simulation methods with different scales is difficult to solve. A model is established by adopting a multi-scale multi-physical coupling numerical simulation technology, and the irradiation damage behavior of the zirconium alloy matrix and the cladding can be simulated from a plurality of scales of nano-scale, micro-scale, meso-scale and macro-scale.
At present, mesoscale numerical simulation research represented by a cluster dynamics method and reaction rate theoretical calculation is the key for developing multi-scale numerical simulation research of zirconium alloy irradiation damage behaviors. The cluster dynamics method is a numerical simulation method for calculating the evolution process of the irradiation defects by establishing a dynamics equation among clusters. The rate theory is a mesoscopic method based on quasi-chemical reactions between point defects, point defect clusters and point defect traps (dislocations, dislocation loops, grain boundaries, phase interfaces, free surfaces).
However, since the cluster dynamics consider each point defect in the material, the defective cluster, and a single defect in the cluster as entities, the distribution of small-sized defective clusters at the initial stage of irradiation can only be calculated, subject to the limitation of the amount of analog calculation. The velocity theory method uses the average field approximation, can calculate the distribution of the defect clusters under a longer time scale, and can also realize the simulation of the evolution of dislocation loops. Currently, a technology capable of calculating the radiation damage of the zirconium alloy by combining a reaction rate theory and a cluster dynamics method is not disclosed internationally. Therefore, how to research and design an irradiation damage simulation system and method based on the rate theory and cluster dynamics is a problem which is urgently needed to be solved at present.
Disclosure of Invention
In order to overcome the defects in the prior art, the invention aims to provide a system and a method for simulating the irradiation damage based on the rate theory and cluster dynamics, and provide technical support for more comprehensively simulating each stage of the generation of the irradiation effect of the zirconium alloy.
The technical purpose of the invention is realized by the following technical scheme:
the first aspect provides an irradiation damage simulation system based on a rate theory and cluster dynamics, which comprises a core calculation module, a control module, a webpage client and an API (application program interface);
the webpage client accesses the application program function of the core computing module by using a JSON format protocol in a request/response mode through an API (application programming interface), and the control module controls the core computing module to perform simulation computation;
the core calculation module comprises a cluster dynamics module, a rate theory module and a mode selection module; wherein the content of the first and second substances,
the cluster dynamics module is used for simulating the forming and growing stages of the point defect clusters by adopting a cluster dynamics method under low irradiation dose until dislocation loops are formed;
the rate theory module is used for simulating the growth stage of dislocation loops by adopting a rate theory method under high irradiation dose;
and the mode selection module is used for determining the irradiation dose according to the off-site damage rate and the accumulated dose, and selecting a cluster dynamics module or a rate theory calculation module for simulation according to the determination result.
Further, the determination of the irradiation dose level specifically includes: if the off-site damage rate is 10-6dpa/s, low dose when cumulative dose is less than 0.1dpa, high dose when cumulative dose is greater than 0.1 dpa.
Further, the speed theory calculating module takes the small-size defect cluster number density data in the database as input data during simulation.
Further, the speed theory calculation module uses the density of the small-sized defective cluster and the average cluster size data output by the cluster dynamics module as the input data of the speed theory calculation module during simulation.
Further, the calculation process of the cluster dynamics module includes:
analyzing the distribution of the defective clusters according to the size and the number of the defects;
analyzing the correlation between the average cluster size and the content, grain size, temperature and dosage rate of the alloy elements;
and analyzing the correlation of the average cluster growth speed with the content of the alloy elements, the grain size, the temperature and the dosage rate.
Further, the calculation process of the rate theory module includes:
the formation and growth rate analysis of gap-type and vacancy-type dislocation loops;
analysis of dislocation loop size, density and degree of hardening caused during irradiation;
and analyzing the correlation of the radius of the dislocation loop with the content of alloy elements, the size of crystal grains, the temperature and the dosage rate.
Further, the control module includes:
generating a computing task according to a group of input parameters, and controlling a plurality of computing tasks to run in parallel;
automatically analyzing the acquired data according to the calculation task to obtain the parameter correlation of the calculation data;
and exporting the output data to external drawing software after the output data visualization, monitoring and verification calculation process is realized by controlling and managing the calculation task.
Furthermore, the webpage client comprises a webpage interface, a cluster manager and a node client;
the webpage interface is used for pre-evaluating a real-time calculation result in a visual mode, analyzing output data by using a graphical interface and providing real-time calculation task state information;
the cluster manager is used for interacting with an application program of a webpage interface through HTTP-API, receiving and executing user tasks, providing real-time calculation task state and progress monitoring, maintaining a task historical database, and interacting with a node client through SSL protocol based on JSON;
and the node client is used for receiving and executing the calculation task, monitoring the state and the progress of the calculation task in real time, controlling the calculation task and sending real-time data to the cluster manager.
Further, the application program comprises a main node, a data storage node and a computing node;
the main node comprises shared software and a shared space, and interacts with the data storage node through an NFS protocol;
the data storage node interacts with the computing node through the NFS protocol;
the computing node comprises a computing task, shared software, a shared space and a node client, computing data obtained through simulation are stored in the data storage node, and the node client of the computing node and a manager of the main node interact through a bidirectional socks protocol.
In a second aspect, a method for simulating irradiation damage based on rate theory and cluster dynamics is provided, which comprises the following steps:
the webpage client accesses the application program function of the core computing module by using a JSON format protocol in a request/response mode through an API (application programming interface), and the control module controls the core computing module to perform simulation computation;
simulating the forming and growing stages of the point defect clusters by a cluster dynamics method under low irradiation dose through a cluster dynamics module until dislocation loops are formed;
simulating the growth stage of dislocation loops by adopting a rate theory method under high irradiation dose through a rate theory module;
and determining the irradiation dose according to the dislocation damage rate and the accumulated dose, and selecting a cluster dynamics module or a rate theory calculation module for simulation according to the determination result.
Compared with the prior art, the invention has the following beneficial effects:
the invention integrates two zirconium-based alloy irradiation damage methods based on a rate theory method and a cluster dynamics method into the same software, and can realize the full-period simulation of the irradiation damage in the zirconium-based alloy at the initial stage of irradiation and at the middle and later stages of irradiation, thereby predicting the development of a defect structure and the stability of a defect cluster and creatively overcoming the problem that the two methods cannot be directly combined due to different simulation principle processes of the cluster dynamics and rate theory method; in addition, the method can also research the influence of element content on cluster growth kinetics, dislocation loop growth kinetics, radiation hardening and radiation growth when tin and niobium are used as alloy element phases in the zirconium alloy, and provides a theoretical basis for developing the shell material with more radiation resistance in the future.
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The accompanying drawings, which are included to provide a further understanding of the embodiments of the invention and are incorporated in and constitute a part of this application, illustrate embodiment(s) of the invention and together with the description serve to explain the principles of the invention. In the drawings:
FIG. 1 is a system architecture diagram in an embodiment of the present invention;
fig. 2 is a flow chart in an embodiment of the invention.
Detailed Description
In order to make the objects, technical solutions and advantages of the present invention more apparent, the present invention will be further described in detail with reference to the following examples and accompanying fig. 1-2, wherein the exemplary embodiments and descriptions of the present invention are only used for explaining the present invention and are not used as limitations of the present invention.
The cluster dynamics are based on the rate equations of point defect (vacancy, interstitial) concentration, trapped defect concentration, point defect cluster (vacancy cluster, interstitial cluster) concentration/size containing more than 2 defects, secondary precipitated phase concentration/size. The standard reaction rate theory is based on the following rate equation: point defect concentration, concentration of captured point defects, concentration of clusters of point defects, number of defects in a point defect cluster, dislocation loop number density, dislocation loop radius (in all crystal directions), irradiation growth (in all crystal directions), concentration/size of secondary precipitated phase. The calculation includes local interaction of the cluster and the defect trap, influence of temperature and alloy element content on defect concentration, influence of the defect trap on the defect concentration and influence of beta-Nb precipitation on dislocation ring growth.
Example 1: an irradiation damage simulation system based on a rate theory and cluster dynamics is shown in fig. 1 and comprises a core calculation module, a control module Console APP, a webpage client and an API interface. The Web GUI of the webpage client accesses the application program function of the core computing module by using a JSON format protocol in a request/response mode through an API interface, and the control module controls the core computing module to perform simulation computation.
The core calculation module comprises a cluster dynamics module CLDN, a rate theory module RRT and a mode selection module; the cluster dynamics module is used for simulating the formation and growth stages of the point defect clusters until the dislocation loops are formed by adopting a cluster dynamics method under low irradiation dose. And the rate theory module is used for simulating the growth stage of the dislocation loops by adopting a rate theory method under the high irradiation dose. And the mode selection module is used for determining the irradiation dose according to the off-site damage rate and the accumulated dose, and selecting a cluster dynamics module or a rate theory calculation module for simulation according to the determination result.
The determination of the irradiation dose is specifically as follows: if the off-site damage rate is 10-6dpa/s, low dose when cumulative dose is less than 0.1dpa, high dose when cumulative dose is greater than 0.1 dpa.
And when the speed theory calculation module is used for simulating, the number density data of small-size defect clusters in the database is used as input data, so that the physical laws of a defect cluster forming stage and a dislocation loop forming stage of the zirconium-based alloy seed under neutron irradiation can be explored more quickly and pertinently. The density and average cluster size data of the small-size defect clusters output by the cluster dynamics module can be used as input data of the rate theory calculation module during simulation of the rate theory calculation module, software universality and universality can be better realized, and under a specific irradiation condition, when the number density data of the small-size defect clusters in the database is incomplete, the mode can be selected for calculation.
The calculation process of the cluster dynamics module comprises the following steps: analyzing the distribution of the defective clusters according to the size and the number of the defects; analyzing the correlation between the average cluster size and the content, grain size, temperature and dosage rate of the alloy elements; and analyzing the correlation of the average cluster growth speed with the content of the alloy elements, the grain size, the temperature and the dosage rate.
The calculation process of the rate theory module comprises the following steps: the formation and growth rate analysis of gap-type and vacancy-type dislocation loops; analysis of dislocation loop size, density and degree of hardening caused during irradiation; and analyzing the correlation of the radius of the dislocation loop with the content of alloy elements, the size of crystal grains, the temperature and the dosage rate.
The control module includes: generating a computing task according to a group of input parameters, and controlling a plurality of computing tasks to run in parallel; automatically analyzing the acquired data according to the calculation task to obtain the parameter correlation of the calculation data; and exporting the output data to external drawing software after the output data visualization, monitoring and verification calculation process is realized by controlling and managing the calculation task. It should be noted that the console applications CLDN-con and RRT-con in the control module are both developed using the PERL language.
The webpage client comprises a webpage interface, a cluster manager and a node client; the webpage interface is used for pre-evaluating a real-time calculation result in a visual mode, analyzing output data by using a graphical interface and providing real-time calculation task state information; the cluster manager is used for interacting with an application program of a webpage interface through HTTP-API, receiving and executing user tasks, providing real-time calculation task state and progress monitoring, maintaining a task historical database, and interacting with a node client through SSL protocol based on JSON; and the node client is used for receiving and executing the calculation task, monitoring the state and the progress of the calculation task in real time, controlling the calculation task and sending real-time data to the cluster manager.
The application program comprises a main node, a data storage node and a computing node; the main node comprises shared software and a shared space, and interacts with the data storage node through an NFS protocol; the data storage node interacts with the computing node through the NFS protocol; the computing node comprises a computing task, shared software, a shared space and a node client, computing data obtained through simulation are stored in the data storage node, and the node client of the computing node and a manager of the main node interact through a bidirectional socks protocol. It should be noted that the master node and the computing node include shared software and shared space at the same time, because the shared software and the shared space have the dual functions of master node and computing node division, and the node client belongs to the computing node because the node client has the function of computing node division.
Example 2: the irradiation damage simulation method based on the rate theory and the cluster dynamics, as shown in fig. 2, includes the following steps:
s101: the webpage client accesses the application program function of the core computing module by using a JSON format protocol in a request/response mode through an API (application programming interface), and the control module controls the core computing module to perform simulation computation;
s102: simulating the forming and growing stages of the point defect clusters by a cluster dynamics method under low irradiation dose through a cluster dynamics module until dislocation loops are formed;
s103: simulating the growth stage of dislocation loops by adopting a rate theory method under high irradiation dose through a rate theory module;
s104: and determining the irradiation dose according to the dislocation damage rate and the accumulated dose, and selecting a cluster dynamics module or a rate theory calculation module for simulation according to the determination result.
The simulation system provided by the invention is R2T-REx software which can run under Windows and LINUX operating systems and has a shared NFS file system and a shared user directory.
As will be appreciated by one skilled in the art, embodiments of the present application may be provided as a method, system, or computer program product. Accordingly, the present application may take the form of an entirely hardware embodiment, an entirely software embodiment or an embodiment combining software and hardware aspects. Furthermore, the present application may take the form of a computer program product embodied on one or more computer-usable storage media (including, but not limited to, disk storage, CD-ROM, optical storage, and the like) having computer-usable program code embodied therein.
The present application is described with reference to flowchart illustrations and/or block diagrams of methods, apparatus (systems), and computer program products according to embodiments of the application. It will be understood that each flow and/or block of the flow diagrams and/or block diagrams, and combinations of flows and/or blocks in the flow diagrams and/or block diagrams, can be implemented by computer program instructions. These computer program instructions may be provided to a processor of a general purpose computer, special purpose computer, embedded processor, or other programmable data processing apparatus to produce a machine, such that the instructions, which execute via the processor of the computer or other programmable data processing apparatus, create means for implementing the functions specified in the flowchart flow or flows and/or block diagram block or blocks.
These computer program instructions may also be stored in a computer-readable memory that can direct a computer or other programmable data processing apparatus to function in a particular manner, such that the instructions stored in the computer-readable memory produce an article of manufacture including instruction means which implement the function specified in the flowchart flow or flows and/or block diagram block or blocks.
These computer program instructions may also be loaded onto a computer or other programmable data processing apparatus to cause a series of operational steps to be performed on the computer or other programmable apparatus to produce a computer implemented process such that the instructions which execute on the computer or other programmable apparatus provide steps for implementing the functions specified in the flowchart flow or flows and/or block diagram block or blocks.
The above embodiments are provided to further explain the objects, technical solutions and advantages of the present invention in detail, it should be understood that the above embodiments are merely exemplary embodiments of the present invention and are not intended to limit the scope of the present invention, and any modifications, equivalents, improvements and the like made within the spirit and principle of the present invention should be included in the scope of the present invention.

Claims (10)

1. The irradiation damage simulation system based on the rate theory and the cluster dynamics is characterized by comprising a core calculation module, a control module, a webpage client and an API (application program interface);
the webpage client accesses the application program function of the core computing module by using a JSON format protocol in a request/response mode through an API (application programming interface), and the control module controls the core computing module to perform simulation computation;
the core calculation module comprises a cluster dynamics module, a rate theory module and a mode selection module; wherein the content of the first and second substances,
the cluster dynamics module is used for simulating the forming and growing stages of the point defect clusters by adopting a cluster dynamics method under low irradiation dose until dislocation loops are formed;
the rate theory module is used for simulating the growth stage of dislocation loops by adopting a rate theory method under high irradiation dose;
and the mode selection module is used for determining the irradiation dose according to the off-site damage rate and the accumulated dose, and selecting a cluster dynamics module or a rate theory calculation module for simulation according to the determination result.
2. The irradiation damage simulation system based on the rate theory and the cluster dynamics as claimed in claim 1, wherein the determination of the irradiation dose level is specifically as follows: if the off-site damage rate is 10-6dpa/s, low dose when cumulative dose is less than 0.1dpa, high dose when cumulative dose is greater than 0.1 dpa.
3. The irradiation damage simulation system based on rate theory and cluster dynamics as claimed in claim 1, wherein the rate theory calculation module uses the small-sized defect cluster number density data in the database as input data during simulation.
4. The irradiation damage simulation system based on the rate theory and the cluster dynamics as claimed in claim 1, wherein the data of the concentration of the small-sized defect clusters and the average cluster size output by the cluster dynamics module are used as the input data of the rate theory calculation module during the simulation by the rate theory calculation module.
5. The irradiation damage simulation system based on rate theory and cluster dynamics as claimed in claim 1, wherein the calculation process of the cluster dynamics module comprises:
analyzing the distribution of the defective clusters according to the size and the number of the defects;
analyzing the correlation between the average cluster size and the content, grain size, temperature and dosage rate of the alloy elements;
and analyzing the correlation of the average cluster growth speed with the content of the alloy elements, the grain size, the temperature and the dosage rate.
6. The irradiation damage simulation system based on rate theory and cluster dynamics as claimed in claim 1, wherein the calculation process of the rate theory module comprises:
the formation and growth rate analysis of gap-type and vacancy-type dislocation loops;
analysis of dislocation loop size, density and degree of hardening caused during irradiation;
and analyzing the correlation of the radius of the dislocation loop with the content of alloy elements, the size of crystal grains, the temperature and the dosage rate.
7. The irradiation damage simulation system based on rate theory and cluster dynamics according to any one of claims 1 to 6, wherein the control module comprises:
generating a computing task according to a group of input parameters, and controlling a plurality of computing tasks to run in parallel;
automatically analyzing the acquired data according to the calculation task to obtain the parameter correlation of the calculation data;
and exporting the output data to external drawing software after the output data visualization, monitoring and verification calculation process is realized by controlling and managing the calculation task.
8. The irradiation damage simulation system based on the rate theory and the cluster dynamics as claimed in any one of claims 1 to 6, wherein the web client comprises a web interface, a cluster manager, a node client;
the webpage interface is used for pre-evaluating a real-time calculation result in a visual mode, analyzing output data by using a graphical interface and providing real-time calculation task state information;
the cluster manager is used for interacting with an application program of a webpage interface through HTTP-API, receiving and executing user tasks, providing real-time calculation task state and progress monitoring, maintaining a task historical database, and interacting with a node client through SSL protocol based on JSON;
and the node client is used for receiving and executing the calculation task, monitoring the state and the progress of the calculation task in real time, controlling the calculation task and sending real-time data to the cluster manager.
9. The irradiation damage simulation system based on rate theory and cluster dynamics of claim 8, wherein the application program comprises a master node, a data storage node and a computation node;
the main node comprises shared software and a shared space, and interacts with the data storage node through an NFS protocol;
the data storage node interacts with the computing node through the NFS protocol;
the computing node comprises a computing task, shared software, a shared space and a node client, computing data obtained through simulation are stored in the data storage node, and the node client of the computing node and a manager of the main node interact through a bidirectional socks protocol.
10. The irradiation damage simulation method based on the speed theory and the cluster dynamics is characterized by comprising the following steps of:
the webpage client accesses the application program function of the core computing module by using a JSON format protocol in a request/response mode through an API (application programming interface), and the control module controls the core computing module to perform simulation computation;
simulating the forming and growing stages of the point defect clusters by a cluster dynamics method under low irradiation dose through a cluster dynamics module until dislocation loops are formed;
simulating the growth stage of dislocation loops by adopting a rate theory method under high irradiation dose through a rate theory module;
and determining the irradiation dose according to the dislocation damage rate and the accumulated dose, and selecting a cluster dynamics module or a rate theory calculation module for simulation according to the determination result.
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