CN115273991A - Simulation method and system for oxygen diffusion migration behavior and storage medium - Google Patents
Simulation method and system for oxygen diffusion migration behavior and storage medium Download PDFInfo
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- 229910052760 oxygen Inorganic materials 0.000 title claims abstract description 49
- 239000001301 oxygen Substances 0.000 title claims abstract description 49
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Abstract
The embodiment of the invention provides a simulation method, a simulation system and a storage medium for oxygen diffusion migration behavior, wherein the simulation method, the simulation system and the storage medium comprise the following steps: simulating the structure of the Nb-containing zirconium alloy with different interstitial space occupying oxygen atoms in the Nb-containing zirconium alloy crystal; performing structural optimization on Nb-containing zirconium alloy structures of different interstitial site occupying oxygen atoms in all the Nb-containing zirconium alloy crystals to obtain Nb-containing zirconium alloy structures of interstitial site occupying oxygen atoms with the lowest energy corresponding to the Nb-containing zirconium alloy structures of different interstitial site occupying oxygen atoms in all the Nb-containing zirconium alloy crystals; performing transition state search on each pair of start and end configurations to obtain single point energy of each pair of start and end configurations; and substituting the single point energy of each pair of the starting and ending configuration into a migration energy calculation formula to obtain the migration energy of each pair of the starting and ending configuration oxygen atoms, and simulating and predicting the diffusion behavior of the stable state oxygen atoms in the Nb-containing zirconium alloy crystal. The embodiment of the invention solves the technical problem that the prior art is difficult to simulate the diffusion migration behavior of oxygen in Nb-containing zirconium alloy.
Description
Technical Field
The invention relates to a simulation method and a simulation system for oxygen diffusion migration behavior and a storage medium.
Background
The zirconium alloy cladding material serves as a first safety barrier for nuclear reactors, which is burdened with the important task of preventing corrosion of the nuclear fuel and fission product leakage. Water side corrosion is a common in-pile service problem, and the corrosion resistance of the zirconium alloy can be obviously improved by adding a certain amount of Nb. However, the mechanism of how Nb affects the corrosion performance of zirconium alloys is not clear. The diffusion migration behavior of oxygen in Nb-containing zirconium alloys is a key factor affecting their corrosion rate. Therefore, the research on the oxygen diffusion migration behavior in the zirconium alloy is very important.
However, it is experimentally difficult to study the microscopic behavior of atoms in the material from the atomic and electronic scale and to simulate the diffusion migration behavior of oxygen in Nb-containing zirconium alloys. So far, most researches focus on the calculation simulation research of the adsorption behavior of oxygen atoms on the surface of the zirconium alloy, and the diffusion migration behavior of oxygen atoms in the zirconium alloy crystal is lack of related researches, especially on the diffusion migration behavior of oxygen atoms in Nb-containing zirconium alloys. This is mainly because the complex local chemical environment presents great difficulties for experimental studies and empirical potential-based molecular dynamics simulations.
Disclosure of Invention
In order to solve the technical problem that the diffusion migration behavior of oxygen in an Nb-containing zirconium alloy is difficult to simulate in the prior art, embodiments of the present invention provide a method, a system and a storage medium for simulating the diffusion migration behavior of oxygen.
The embodiment of the invention is realized by the following technical scheme:
in a first aspect, an embodiment of the present invention provides a method for simulating oxygen diffusion migration behavior, including:
simulating the structure of the Nb-containing zirconium alloy with different interstitial space occupying oxygen atoms in the Nb-containing zirconium alloy crystal;
performing structural optimization on Nb-containing zirconium alloy structures of different interstitial site occupying oxygen atoms in all the Nb-containing zirconium alloy crystals to obtain Nb-containing zirconium alloy structures of interstitial site occupying oxygen atoms with the lowest energy corresponding to the Nb-containing zirconium alloy structures of different interstitial site occupying oxygen atoms in all the Nb-containing zirconium alloy crystals;
performing transition state search on each pair of initial and final configurations to obtain single point energy of each pair of initial and final configurations;
wherein each Nb-containing zirconium alloy structure of the interstitial site-occupying oxygen atoms before the structure optimization and the corresponding Nb-containing zirconium alloy structure of the interstitial site-occupying oxygen atoms after the structure optimization form a pair of start and end configurations;
substituting the single point energy of each pair of the initial and final configurations into a migration energy calculation formula to obtain the migration energy of each pair of the initial and final configuration oxygen atoms;
according to transition state search and migration energy of oxygen atoms, the diffusion behavior of oxygen atoms in a stable state in the Nb-containing zirconium alloy crystal is simulated and predicted.
Further, simulating the structure of the Nb-containing zirconium alloy with different interstitial space occupying oxygen atoms in the Nb-containing zirconium alloy crystal; the method comprises the following steps:
the structure of the Nb-containing zirconium alloy with different space occupying oxygen atoms in the Nb-containing zirconium alloy crystal is simulated in VASP software.
Further, carrying out structure optimization on Nb-containing zirconium alloy structures of different gap-occupying oxygen atoms in all the Nb-containing zirconium alloy crystals to obtain Nb-containing zirconium alloy structures of gap-occupying oxygen atoms with the lowest energy corresponding to the Nb-containing zirconium alloy structures of different gap-occupying oxygen atoms in all the Nb-containing zirconium alloy crystals; the method comprises the following steps:
and performing structural optimization on the Nb-containing zirconium alloy structures of different gap-occupying oxygen atoms in all the Nb-containing zirconium alloy crystals by adopting a first principle calculation method based on a density functional theory.
Further, carrying out structure optimization on Nb-containing zirconium alloy structures of different gap-occupying oxygen atoms in all the Nb-containing zirconium alloy crystals to obtain Nb-containing zirconium alloy structures of gap-occupying oxygen atoms with the lowest energy corresponding to the Nb-containing zirconium alloy structures of different gap-occupying oxygen atoms in all the Nb-containing zirconium alloy crystals; the method comprises the following steps:
adopting VASP software of a plane wave method to optimize different gap-occupying oxygen atoms in the Nb-containing zirconium alloy configuration, wherein in the calculation process, the electronic structure and the exchange correlation interaction are approximately described by using PAW potential and PBE-form GGA; the plane wave cutoff energy was 400eV, the k point was 5X 5, and the convergence accuracy of the electron force was
The energy convergence accuracy is 1E-5eV.
Further, conducting transition state search on each pair of starting and ending configurations to obtain single point energy of each pair of starting and ending configurations; the method comprises the following steps:
and performing CI-NEB transition state search on each pair of beginning and end configurations to obtain single point energy of each pair of beginning and end configurations.
Further, performing CI-NEB transition state search on each pair of initial and final configurations to obtain single point energy of each pair of initial and final configurations; the method comprises the following steps:
for each pair of start and end structuresPerforming transition state search of CI-NEB, performing single-point energy calculation on each pair of start and end configurations, and improving the energy convergence precision to 1E-6eV and the force convergence precision to
Single point energies are obtained for each pair of start and end configurations.
Further, the migration energy calculation formula is:
wherein ν is migration energy; v is 0 Is the primary migration energy, E m Is the diffusion barrier and T is the temperature.
In a second aspect, an embodiment of the present invention provides a system for simulating oxygen diffusion migration behavior, including:
the simulation unit is used for simulating the Nb-containing zirconium alloy structure of different gap occupying oxygen atoms in the Nb-containing zirconium alloy crystal;
the optimizing unit is used for carrying out structural optimization on Nb-containing zirconium alloy structures of different gap-occupying oxygen atoms in all the Nb-containing zirconium alloy crystals so as to obtain Nb-containing zirconium alloy structures of gap-occupying oxygen atoms with the lowest energy corresponding to the Nb-containing zirconium alloy structures of different gap-occupying oxygen atoms in all the Nb-containing zirconium alloy crystals;
the transition state searching and single point energy calculating unit is used for performing transition state searching on each pair of start and end configurations to obtain single point energy of each pair of start and end configurations;
the migration energy calculation unit is used for substituting the single point energy of each pair of start and end configurations into a migration energy calculation formula to obtain the migration energy of each pair of start and end configuration oxygen atoms; and
and the simulation prediction unit is used for simulating and predicting the diffusion behavior of the oxygen atoms in the stable state in the Nb-containing zirconium alloy crystal according to the transition state search and the migration energy of the oxygen atoms.
In a third aspect, an embodiment of the present invention provides a system for simulating oxygen diffusion migration behavior, including: the device comprises a memory, a processor and a transceiver which are sequentially communicated, wherein the memory is used for storing a computer program, the transceiver is used for receiving and transmitting messages, and the processor is used for reading the computer program and executing the simulation method of the oxygen diffusion migration behavior.
In a fourth aspect, embodiments of the present invention provide a computer-readable storage medium having stored thereon instructions that, when executed on a computer, perform the method for simulating oxygen diffusion migration behavior.
Compared with the prior art, the embodiment of the invention has the following advantages and beneficial effects:
according to the simulation method, the simulation system and the storage medium for the oxygen diffusion migration behavior, disclosed by the embodiment of the invention, by simulating the Nb-containing zirconium alloy structure of different gap-occupying oxygen atoms in the Nb-containing zirconium alloy crystal, the structure is optimized to obtain the Nb-containing zirconium alloy structure of the gap-occupying oxygen atoms with the lowest energy, transition state search is carried out on each pair of start and end configurations to obtain single-point energy of each pair of start and end configurations and migration energy of each pair of start and end configuration oxygen atoms, and the diffusion behavior of stable oxygen atoms in the Nb-containing zirconium alloy crystal is simulated and predicted; therefore, the technical problem that the diffusion migration behavior of oxygen in the Nb-containing zirconium alloy is difficult to simulate in the prior art is solved.
Drawings
In order to more clearly illustrate the technical solutions of the exemplary embodiments of the present invention, the drawings that are required to be used in the embodiments will be briefly described below, it should be understood that the following drawings only illustrate some embodiments of the present invention and therefore should not be considered as limiting the scope, and that for those skilled in the art, other related drawings can be obtained from these drawings without inventive effort.
FIG. 1 is a schematic flow chart of a simulation method of oxygen diffusion migration behavior.
FIG. 2 is a schematic diagram of a system for simulating oxygen diffusion migration behavior.
Detailed Description
In order to make the objects, technical solutions and advantages of the present invention more apparent, the present invention is further described in detail below with reference to examples and the accompanying drawings, and the exemplary embodiments and descriptions thereof are only used for explaining the present invention and are not used as limiting the present invention.
In the following description, numerous specific details are set forth in order to provide a thorough understanding of the present invention. However, it will be apparent to one of ordinary skill in the art that: it is not necessary to employ these specific details to practice the present invention. In other instances, well-known structures, circuits, materials, or methods have not been described in detail so as not to obscure the present invention.
Throughout the specification, reference to "one embodiment," "an embodiment," "one example," or "an example" means: the particular features, structures, or characteristics described in connection with the embodiment or example are included in at least one embodiment of the invention. Thus, the appearances of the phrases "one embodiment," "an embodiment," "one example" or "an example" in various places throughout this specification are not necessarily all referring to the same embodiment or example. Furthermore, the particular features, structures, or characteristics may be combined in any suitable combination and/or sub-combination in one or more embodiments or examples. Further, those of ordinary skill in the art will appreciate that the illustrations provided herein are for illustrative purposes and are not necessarily drawn to scale. As used herein, the term "and/or" includes any and all combinations of one or more of the associated listed items.
In the description of the present invention, the terms "front", "rear", "left", "right", "upper", "lower", "vertical", "horizontal", "upper", "lower", "inner", "outer", etc. indicate orientations or positional relationships based on those shown in the drawings, merely for convenience of description and simplification of description, and do not indicate or imply that the device or element referred to must have a particular orientation, be constructed in a particular orientation, and be operated, and therefore, should not be construed as limiting the scope of the invention.
Examples
So far, most researches focus on the calculation simulation research of the adsorption behavior of oxygen atoms on the surface of the zirconium alloy, and the diffusion migration behavior of oxygen atoms in the zirconium alloy crystal is lack of related researches, especially on the diffusion migration behavior of oxygen atoms in Nb-containing zirconium alloys. This is mainly because the complex local chemical environment presents great difficulties for experimental studies and empirical potential-based molecular dynamics simulations.
Based on this, we propose a simulation method, a simulation system and a storage medium for oxygen diffusion migration behavior.
In order to solve the technical problem that it is difficult to simulate the diffusion migration behavior of oxygen in Nb-containing zirconium alloy in the prior art, in a first aspect, an embodiment of the present invention provides a method for simulating the diffusion migration behavior of oxygen, which can simulate the stable position of oxygen atoms in a system only according to the positions of oxygen atoms in different gaps, so as to obtain the migration energy of oxygen atoms, and simulate and predict the diffusion migration behavior of oxygen in Nb-containing zirconium alloy, as shown in fig. 1 and 2, including:
s1, simulating a Nb-containing zirconium alloy structure with different gap occupation oxygen atoms in a Nb-containing zirconium alloy crystal;
s2, carrying out structural optimization on Nb-containing zirconium alloy structures of different gap-occupying oxygen atoms in all the Nb-containing zirconium alloy crystals to obtain Nb-containing zirconium alloy structures of gap-occupying oxygen atoms with the lowest energy, which correspond to the Nb-containing zirconium alloy structures of different gap-occupying oxygen atoms in all the Nb-containing zirconium alloy crystals;
and carrying out structure optimization on the Nb-containing zirconium alloy structures of different interstitial space occupying oxygen atoms in the Nb-containing zirconium alloy crystal, so as to obtain the interstitial space occupying stable positions of the oxygen atoms in the Nb-containing zirconium alloy crystal.
S3, performing transition state search on each pair of initial and final configurations to obtain single point energy of each pair of initial and final configurations;
wherein each Nb-containing zirconium alloy structure of the interstitial site-occupying oxygen atoms before the structure optimization and the corresponding Nb-containing zirconium alloy structure of the interstitial site-occupying oxygen atoms after the structure optimization form a pair of start and end configurations;
the energy to obtain a stable structure of oxygen atoms occupying the interstitial spaces in the Nb-containing zirconium alloy crystal is determined for each pair of single point energies of the start and end configurations.
S4, substituting each pair of initial and final configuration single-point energy into a migration energy calculation formula to obtain the migration energy of each pair of initial and final configuration oxygen atoms;
the migration energy of the oxygen atoms along different beginning and end directions can be calculated through a migration energy calculation formula.
And S5, simulating and predicting the diffusion behavior of the oxygen atoms in the stable state in the Nb-containing zirconium alloy crystal according to the transition state search and the migration energy of the oxygen atoms.
And predicting the diffusion behavior of the oxygen atoms in the stable state in the Nb-containing zirconium alloy crystal by combining transition state search and the migration energy of the oxygen atoms, and calculating the diffusion migration behavior of the oxygen atoms jumping among different sites according to the diffusion behavior of the oxygen atoms jumping among different sites, wherein the diffusion behavior of the oxygen atoms jumping among different sites is helpful for revealing the formation characteristics of the diffusion behavior of the oxygen atoms in the Nb-containing zirconium alloy.
Therefore, the Nb-containing zirconium alloy structure with the gap-occupying oxygen atoms with the lowest energy is obtained through structure optimization by simulating the Nb-containing zirconium alloy structure with different gap-occupying oxygen atoms in the Nb-containing zirconium alloy crystal, transition state search is carried out on each pair of starting and ending configurations to obtain single point energy of each pair of starting and ending configurations and migration energy of each pair of starting and ending configuration oxygen atoms, and the diffusion behavior of stable state oxygen atoms in the Nb-containing zirconium alloy crystal is simulated and predicted; therefore, the technical problem that the diffusion migration behavior of oxygen in the Nb-containing zirconium alloy is difficult to simulate in the prior art is solved.
Further, simulating the structure of the Nb-containing zirconium alloy with different interstitial space occupying oxygen atoms in the Nb-containing zirconium alloy crystal; the method comprises the following steps:
the structure of the Nb-containing zirconium alloy with different space occupying oxygen atoms in the Nb-containing zirconium alloy crystal is simulated in VASP software.
The method comprises the following specific steps:
s1, carrying out structure optimization on Nb-containing zirconium alloy systems with different interstitial space occupying oxygen atoms by means of VASP software:
and (3) carrying out structure optimization on the configuration of the space occupation of the oxygen atoms in the Nb-containing zirconium alloy crystal by adopting a first principle calculation method based on a density functional theory to obtain a structure corresponding to the lowest energy.
S2, performing transition state search on the optimized configuration:
and (4) carrying out CI-NEB transition state search on the configuration obtained in the last step to obtain single point energy of each pair of start and end configurations.
S3, calculating the migration energy of the oxygen atoms along different starting and ending directions through a migration energy formula:
substituting each pair of single-point energy of the start and end configurations into a migration energy formula calculation formula to obtain the migration energy of the oxygen atoms.
S4, obtaining oxygen atom diffusion migration behavior
And (3) predicting the diffusion behavior of the oxygen atoms in the stable state in the Nb-containing zirconium alloy crystal by combining transition state search and the migration energy of the oxygen atoms, and calculating the diffusion migration behavior of the oxygen atoms jumping among different sites.
Further, carrying out structure optimization on Nb-containing zirconium alloy structures of different gap-occupying oxygen atoms in all the Nb-containing zirconium alloy crystals to obtain Nb-containing zirconium alloy structures of gap-occupying oxygen atoms with the lowest energy corresponding to the Nb-containing zirconium alloy structures of different gap-occupying oxygen atoms in all the Nb-containing zirconium alloy crystals; the method comprises the following steps:
and performing structural optimization on the Nb-containing zirconium alloy structures of different gap-occupying oxygen atoms in all the Nb-containing zirconium alloy crystals by adopting a first principle calculation method based on a density functional theory.
Further, carrying out structure optimization on Nb-containing zirconium alloy structures of different gap-occupying oxygen atoms in all the Nb-containing zirconium alloy crystals to obtain Nb-containing zirconium alloy structures of gap-occupying oxygen atoms with the lowest energy corresponding to the Nb-containing zirconium alloy structures of different gap-occupying oxygen atoms in all the Nb-containing zirconium alloy crystals; the method comprises the following steps:
adopting VASP software of a plane wave method to optimize different gap-occupying oxygen atoms in the Nb-containing zirconium alloy configuration, wherein in the calculation process, the electronic structure and the exchange correlation interaction are approximately described by using PAW potential and PBE-form GGA; the plane wave cutoff energy was 400eV, the k point was 5X 5, and the convergence accuracy of the electron force was
The energy convergence accuracy is 1E-5eV.
Further, conducting transition state search on each pair of starting and ending configurations to obtain single point energy of each pair of starting and ending configurations; the method comprises the following steps:
and performing CI-NEB transition state search on each pair of beginning and end configurations to obtain single point energy of each pair of beginning and end configurations.
Further, carrying out CI-NEB transition state search on each pair of start and end configurations to obtain single point energy of each pair of start and end configurations; the method comprises the following steps:
performing CI-NEB transition state search on each pair of start and end configurations, performing single-point energy calculation on each pair of start and end configurations, and improving the energy convergence precision to be 1E-6eV in the calculation process and the force convergence precision to be
Single point energies are obtained for each pair of start and end configurations.
Further, the migration energy calculation formula is:
wherein ν is migration energy; v is 0 Is the primary migration energy, E m Is the diffusion barrier and T is the temperature.
Specifically, the embodiment of the invention provides a simulation method and a model system for oxygen diffusion migration behavior in a Nb-containing zirconium alloy, a first principle calculation method based on a density functional theory is adopted, and the migration energy of oxygen atoms in different initial and final configurations in the system is calculated by performing structure optimization and single-point energy time calculation on the configuration of the oxygen atoms occupying space in the Nb-containing zirconium alloy crystal, so that a first principle calculation method is provided for researching the oxygen diffusion migration behavior in the Nb-containing zirconium alloy.
Referring to fig. 1, fig. 1 is a schematic flow chart of a simulation method and a model system for oxygen diffusion migration behavior in Nb-containing zirconium alloy according to an embodiment of the present invention; specifically, the simulation method and model system for oxygen diffusion migration behavior in the Nb-containing zirconium alloy include the following steps:
s1, carrying out structure optimization on Nb-containing zirconium alloy systems with different interstitial space occupying oxygen atoms by means of VASP software:
and (3) carrying out structure optimization on the configuration of the space occupation of the oxygen atoms in the Nb-containing zirconium alloy crystal by adopting a first principle calculation method based on a density functional theory to obtain a structure corresponding to the lowest energy.
S2, performing transition state search on the optimized structure:
and (4) carrying out transition state search on the structure obtained in the last step to obtain single point energy of each pair of start and end configurations.
S3, calculating the migration energy of the oxygen atoms along different starting and ending directions through a migration energy formula:
substituting the single-point energy of the system into a migration energy calculation formula to obtain the migration energy of the oxygen atoms.
S4, obtaining oxygen atom diffusion and migration behaviors:
and (3) predicting the diffusion behavior of the oxygen atoms in the stable state in the Nb-containing zirconium alloy crystal by combining transition state search and the migration energy of the oxygen atoms, and calculating the diffusion migration behavior of the oxygen atoms jumping among different sites.
Optimizing the configuration of the space occupation of the oxygen-containing atoms in the Nb-containing zirconium alloy crystal to obtain the stable position of the oxygen atoms in the Nb-containing zirconium alloy configuration.
And performing CI-NEB transition state search on the optimized configuration, obtaining single-point energy of each pair of start and end configurations, and determining the obtained energy of different start and end configurations.
And calculating the migration energy of the oxygen atoms along different starting and ending directions by a migration energy formula. In combination with the transition state search result, the diffusion behavior of the steady-state oxygen atoms in the Nb-containing zirconium alloy crystal is predicted, which is helpful for understanding the diffusion behavior of the Nb-containing zirconium alloy oxygen atoms.
In a second aspect, an embodiment of the present invention provides a system for simulating oxygen diffusion migration behavior, including:
the simulation unit is used for simulating the Nb-containing zirconium alloy structure of different gap occupying oxygen atoms in the Nb-containing zirconium alloy crystal;
the optimizing unit is used for carrying out structure optimization on Nb-containing zirconium alloy structures of different gap-occupying oxygen atoms in all the Nb-containing zirconium alloy crystals so as to obtain an Nb-containing zirconium alloy structure of the gap-occupying oxygen atom with the lowest energy, which corresponds to the Nb-containing zirconium alloy structure of different gap-occupying oxygen atoms in all the Nb-containing zirconium alloy crystals;
the transition state searching and single point energy calculating unit is used for performing transition state searching on each pair of start and end configurations to obtain single point energy of each pair of start and end configurations;
the migration energy calculation unit is used for substituting the single point energy of each pair of start and end configurations into a migration energy calculation formula to obtain the migration energy of each pair of start and end configuration oxygen atoms; and
and the simulation prediction unit is used for simulating and predicting the diffusion behavior of the oxygen atoms in the stable state in the Nb-containing zirconium alloy crystal according to the transition state search and the migration energy of the oxygen atoms.
In a third aspect, an embodiment of the present invention provides a system for simulating oxygen diffusion migration behavior, including: the device comprises a memory, a processor and a transceiver which are sequentially connected in a communication manner, wherein the memory is used for storing a computer program, the transceiver is used for receiving and sending messages, and the processor is used for reading the computer program and executing the simulation method of the oxygen diffusion migration behavior.
In a fourth aspect, embodiments of the present invention provide a computer-readable storage medium having stored thereon instructions that, when executed on a computer, perform the method for simulating oxygen diffusion migration behavior.
The simulation method and the simulation system for the oxygen diffusion migration behavior in the Nb-containing zirconium alloy by adopting the first principle calculation method based on the density functional theory have the following remarkable advantages:
firstly, the embodiment of the invention provides a method for researching oxygen diffusion migration behavior in Nb-containing zirconium alloy based on a first principle calculation method of a density functional theory, and an oxygen diffusion migration behavior mechanism in Nb-containing zirconium alloy is deeply disclosed from an atomic scale.
Secondly, the embodiment of the invention belongs to a calculation simulation research method, the stable position of the oxygen atom in the system can be simulated only by the oxygen atom at different clearance positions to obtain the migration energy of the oxygen atom, and the method has important scientific significance for the research of the oxygen diffusion migration behavior in the Nb-containing zirconium alloy.
Thirdly, the method of the embodiment of the invention overcomes the defects that the oxygen diffusion migration behavior in the Nb-containing zirconium alloy is difficult to reveal from the atomic scale in experiments, and the like.
The above-mentioned embodiments are intended to illustrate the objects, technical solutions and advantages of the present invention in further detail, and it should be understood that the above-mentioned embodiments are merely exemplary embodiments of the present invention, and are not intended to limit the scope of the present invention, and any modifications, equivalent substitutions, 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. A method for simulating oxygen diffusion migration behavior, comprising:
simulating the structure of the Nb-containing zirconium alloy with different interstitial space occupying oxygen atoms in the Nb-containing zirconium alloy crystal;
performing structural optimization on Nb-containing zirconium alloy structures of different interstitial site occupying oxygen atoms in all the Nb-containing zirconium alloy crystals to obtain Nb-containing zirconium alloy structures of interstitial site occupying oxygen atoms with the lowest energy corresponding to the Nb-containing zirconium alloy structures of different interstitial site occupying oxygen atoms in all the Nb-containing zirconium alloy crystals;
performing transition state search on each pair of initial and final configurations to obtain single point energy of each pair of initial and final configurations;
wherein each Nb-containing zirconium alloy structure of the interstitial site-occupying oxygen atoms before the structure optimization and the corresponding Nb-containing zirconium alloy structure of the interstitial site-occupying oxygen atoms after the structure optimization form a pair of start and end configurations;
substituting the single-point energy of each pair of initial and final configurations into a migration energy calculation formula to obtain the migration energy of each pair of initial and final configuration oxygen atoms;
according to transition state search and migration energy of oxygen atoms, the diffusion behavior of oxygen atoms in a stable state in the Nb-containing zirconium alloy crystal is simulated and predicted.
2. The method for simulating oxygen diffusion migration behavior according to claim 1, wherein a Nb-containing zirconium alloy structure with different interstitial site occupying oxygen atoms in the Nb-containing zirconium alloy crystal is simulated; the method comprises the following steps:
the structure of the Nb-containing zirconium alloy with different space occupying oxygen atoms in the Nb-containing zirconium alloy crystal is simulated in VASP software.
3. The method for simulating oxygen diffusion migration behavior according to claim 1, wherein the Nb-containing zirconium alloy structure containing different interstitial oxygen atoms in all the Nb-containing zirconium alloy crystals is structurally optimized to obtain a Nb-containing zirconium alloy structure containing interstitial oxygen atoms with the lowest energy corresponding to the Nb-containing zirconium alloy structure containing different interstitial oxygen atoms in all the Nb-containing zirconium alloy crystals; the method comprises the following steps:
and performing structural optimization on the Nb-containing zirconium alloy structures of different gap-occupying oxygen atoms in all the Nb-containing zirconium alloy crystals by adopting a first principle calculation method based on a density functional theory.
4. The method for simulating oxygen diffusion migration behavior according to claim 1, wherein the Nb-containing zirconium alloy structure containing different interstitial oxygen atoms in all the Nb-containing zirconium alloy crystals is structurally optimized to obtain a Nb-containing zirconium alloy structure containing interstitial oxygen atoms with the lowest energy corresponding to the Nb-containing zirconium alloy structure containing different interstitial oxygen atoms in all the Nb-containing zirconium alloy crystals; the method comprises the following steps:
adopting VASP software of a plane wave method to optimize different gap-occupying oxygen atoms in the Nb-containing zirconium alloy configuration, wherein in the calculation process, the electronic structure and the exchange correlation interaction are approximately described by using PAW potential and PBE-form GGA; the plane wave cutoff energy was 400eV, the k point was 5X 5, and the convergence accuracy of the electron force was
The energy convergence accuracy is 1E-5eV.
5. The method for simulating oxygen diffusion migration behavior according to claim 1, wherein transition state search is performed for each pair of start and end configurations to obtain single point energy of each pair of start and end configurations; the method comprises the following steps:
and performing CI-NEB transition state search on each pair of beginning and end configurations to obtain single point energy of each pair of beginning and end configurations.
6. The method for simulating oxygen diffusion migration behavior according to claim 5, wherein a transition state search of CI-NEB is performed for each pair of start and end configurations to obtain single point energy for each pair of start and end configurations; the method comprises the following steps:
performing CI-NEB transition state search on each pair of start and end configurations, performing single-point energy calculation on each pair of start and end configurations, and improving the energy convergence precision to be 1E-6eV in the calculation process and the force convergence precision to be
Single point energies are obtained for each pair of start and end configurations.
7. The method for simulating oxygen diffusion migration behavior according to claim 1, wherein the migration energy is calculated by the formula:
wherein ν is migration energy; v is 0 Is the primary migration energy, E m Is the diffusion barrier and T is the temperature.
8. A system for simulating oxygen diffusion migration behavior, comprising:
the simulation unit is used for simulating the Nb-containing zirconium alloy structure of different interstitial space occupying oxygen atoms in the Nb-containing zirconium alloy crystal;
the optimizing unit is used for carrying out structural optimization on Nb-containing zirconium alloy structures of different gap-occupying oxygen atoms in all the Nb-containing zirconium alloy crystals so as to obtain Nb-containing zirconium alloy structures of gap-occupying oxygen atoms with the lowest energy corresponding to the Nb-containing zirconium alloy structures of different gap-occupying oxygen atoms in all the Nb-containing zirconium alloy crystals;
the transition state searching and single point energy calculating unit is used for performing transition state searching on each pair of start and end configurations to obtain single point energy of each pair of start and end configurations;
the migration energy calculation unit is used for substituting the single point energy of each pair of initial and final configurations into a migration energy calculation formula to obtain the migration energy of each pair of initial and final configuration oxygen atoms; and
and the simulation prediction unit is used for simulating and predicting the diffusion behavior of the oxygen atoms in the stable state in the Nb-containing zirconium alloy crystal according to the transition state search and the migration energy of the oxygen atoms.
9. A system for simulating oxygen diffusion migration behavior, comprising: a memory, a processor and a transceiver, which are in communication with each other, wherein the memory is used for storing a computer program, the transceiver is used for transmitting and receiving messages, and the processor is used for reading the computer program and executing the simulation method of the oxygen diffusion migration behavior according to any one of claims 1 to 7.
10. A computer-readable storage medium characterized by: the computer-readable storage medium having stored thereon instructions that, when executed on a computer, perform a method of simulating oxygen diffusion migration behavior according to any one of claims 1 to 7.
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Citations (6)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN109992867A (en) * | 2019-03-25 | 2019-07-09 | 仰恩大学 | A kind of composite characteristics research emulation mode of cubic zirconia doping Y, Nb |
| CN110097927A (en) * | 2019-05-10 | 2019-08-06 | 青岛理工大学 | Method for testing ion diffusion coefficient under electric field action based on molecular dynamics |
| CN111755077A (en) * | 2020-07-07 | 2020-10-09 | 哈尔滨工业大学 | Molecular dynamics diffusion simulation method for Fe-Cu and Fe-Ni binary system in high-nitrogen steel high-temperature brazing process |
| CN112836344A (en) * | 2021-01-07 | 2021-05-25 | 福州大学 | Method for calculating diffusion behavior of interstitial atoms in high-entropy alloy |
| CN113704997A (en) * | 2021-08-27 | 2021-11-26 | 合肥工业大学 | Heterogeneous metal solid phase welding interface intermetallic compound evolution phase field simulation method |
| US20230129485A1 (en) * | 2021-10-26 | 2023-04-27 | InterX, Inc. | System and method for determining material properties of molecular systems from an ab-initio parameterized force-field |
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Patent Citations (6)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN109992867A (en) * | 2019-03-25 | 2019-07-09 | 仰恩大学 | A kind of composite characteristics research emulation mode of cubic zirconia doping Y, Nb |
| CN110097927A (en) * | 2019-05-10 | 2019-08-06 | 青岛理工大学 | Method for testing ion diffusion coefficient under electric field action based on molecular dynamics |
| CN111755077A (en) * | 2020-07-07 | 2020-10-09 | 哈尔滨工业大学 | Molecular dynamics diffusion simulation method for Fe-Cu and Fe-Ni binary system in high-nitrogen steel high-temperature brazing process |
| CN112836344A (en) * | 2021-01-07 | 2021-05-25 | 福州大学 | Method for calculating diffusion behavior of interstitial atoms in high-entropy alloy |
| CN113704997A (en) * | 2021-08-27 | 2021-11-26 | 合肥工业大学 | Heterogeneous metal solid phase welding interface intermetallic compound evolution phase field simulation method |
| US20230129485A1 (en) * | 2021-10-26 | 2023-04-27 | InterX, Inc. | System and method for determining material properties of molecular systems from an ab-initio parameterized force-field |
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