CN115273991B - Simulation method, simulation system and storage medium for oxygen diffusion migration behavior - Google Patents
Simulation method, simulation system and storage medium for oxygen diffusion migration behavior Download PDFInfo
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- 230000005012 migration Effects 0.000 title claims abstract description 109
- 238000013508 migration Methods 0.000 title claims abstract description 109
- 238000009792 diffusion process Methods 0.000 title claims abstract description 78
- QVGXLLKOCUKJST-UHFFFAOYSA-N atomic oxygen Chemical compound [O] QVGXLLKOCUKJST-UHFFFAOYSA-N 0.000 title claims abstract description 48
- 229910052760 oxygen Inorganic materials 0.000 title claims abstract description 48
- 239000001301 oxygen Substances 0.000 title claims abstract description 48
- 238000000034 method Methods 0.000 title claims abstract description 41
- 238000004088 simulation Methods 0.000 title claims abstract description 35
- 229910001093 Zr alloy Inorganic materials 0.000 claims abstract description 165
- 125000004430 oxygen atom Chemical group O* 0.000 claims abstract description 130
- 239000013078 crystal Substances 0.000 claims abstract description 66
- 230000007704 transition Effects 0.000 claims abstract description 39
- 238000004364 calculation method Methods 0.000 claims abstract description 37
- 238000005457 optimization Methods 0.000 claims abstract description 29
- 230000006399 behavior Effects 0.000 claims description 74
- 238000003775 Density Functional Theory Methods 0.000 claims description 8
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- 238000004590 computer program Methods 0.000 claims description 6
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- 230000004888 barrier function Effects 0.000 claims description 4
- 230000003993 interaction Effects 0.000 claims description 3
- 230000007797 corrosion Effects 0.000 description 5
- 238000005260 corrosion Methods 0.000 description 5
- 230000009191 jumping Effects 0.000 description 4
- 230000008901 benefit Effects 0.000 description 3
- 239000000463 material Substances 0.000 description 3
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- 238000005094 computer simulation Methods 0.000 description 2
- 230000007246 mechanism Effects 0.000 description 2
- 238000000329 molecular dynamics simulation Methods 0.000 description 2
- 238000001179 sorption measurement Methods 0.000 description 2
- 239000000126 substance Substances 0.000 description 2
- 125000004429 atom Chemical group 0.000 description 1
- 230000009286 beneficial effect Effects 0.000 description 1
- 230000015572 biosynthetic process Effects 0.000 description 1
- 238000005253 cladding Methods 0.000 description 1
- 230000007547 defect Effects 0.000 description 1
- 238000010586 diagram Methods 0.000 description 1
- 238000002474 experimental method Methods 0.000 description 1
- 230000004992 fission Effects 0.000 description 1
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- 230000004048 modification Effects 0.000 description 1
- 238000012986 modification Methods 0.000 description 1
- 239000003758 nuclear fuel Substances 0.000 description 1
- XLYOFNOQVPJJNP-UHFFFAOYSA-N water Substances O XLYOFNOQVPJJNP-UHFFFAOYSA-N 0.000 description 1
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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, which comprise the following steps: simulating the structure of the Nb-containing zirconium alloy with different gaps occupying oxygen atoms in the Nb-containing zirconium alloy crystal; performing structural optimization on Nb-containing zirconium alloy structures with different gap occupying oxygen atoms in all Nb-containing zirconium alloy crystals to obtain Nb-containing zirconium alloy structures with the lowest energy gap occupying oxygen atoms corresponding to the Nb-containing zirconium alloy structures with different gap occupying oxygen atoms in all Nb-containing zirconium alloy crystals; performing transition state search on each pair of start-end configurations to obtain single-point energy of each pair of start-end configurations; and (3) bringing single-point energy of each pair of starting and ending configurations into a migration energy calculation formula to obtain migration energy of oxygen atoms of each pair of starting and ending configurations, and simulating and predicting diffusion behavior of the oxygen atoms in a stable state in the Nb-containing zirconium alloy crystal. The embodiment of the invention solves the technical problem that the diffusion migration behavior of oxygen in Nb-containing zirconium alloy is difficult to simulate in the prior art.
Description
Technical Field
The invention relates to a simulation method, a simulation system and a storage medium for oxygen diffusion migration behavior.
Background
The zirconium alloy cladding material acts as a first safety barrier for the nuclear reactor and it carries an important task of preventing corrosion of the nuclear fuel and leakage of fission products. The water side corrosion is a common in-stack 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 known. And the diffusion migration behavior of oxygen in Nb-containing zirconium alloys is a key factor affecting their corrosion rate. Therefore, the study of the oxygen diffusion migration behavior in zirconium alloys is very important.
However, it is difficult to experimentally study the microscopic behavior of atoms in materials from atomic and electronic scales, and it is difficult to simulate the diffusion and migration behavior of oxygen in Nb-containing zirconium alloys. To date, most of the studies have focused on computational simulation of the adsorption behavior of oxygen atoms on the surface of zirconium alloys, while there is a lack of related studies on the diffusion and migration behavior of oxygen atoms within zirconium alloy crystals, particularly on the diffusion and migration behavior of oxygen atoms in Nb-containing zirconium alloys. This is mainly because the complex local chemical environment presents great difficulties for experimental research and molecular dynamics simulation based on empirical potential.
Disclosure of Invention
In order to solve the technical problem that the diffusion migration behavior of oxygen in Nb-containing zirconium alloy is difficult to simulate in the prior art, the embodiment of the invention provides a simulation method, a simulation system and a storage medium for 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 an oxygen diffusion migration behavior, including:
simulating the structure of the Nb-containing zirconium alloy with different gaps occupying oxygen atoms in the Nb-containing zirconium alloy crystal;
performing structural optimization on Nb-containing zirconium alloy structures with different gap occupying oxygen atoms in all Nb-containing zirconium alloy crystals to obtain Nb-containing zirconium alloy structures with the lowest energy gap occupying oxygen atoms corresponding to the Nb-containing zirconium alloy structures with different gap occupying oxygen atoms in all Nb-containing zirconium alloy crystals;
performing transition state search on each pair of start-end configurations to obtain single-point energy of each pair of start-end configurations;
the Nb-containing zirconium alloy structure with the gap occupying oxygen atoms before each structure optimization and the Nb-containing zirconium alloy structure with the gap occupying oxygen atoms after the corresponding structure optimization form a pair of beginning-end configurations;
the single-point energy of each pair of starting and ending configuration is brought into a migration energy calculation formula to obtain the migration energy of oxygen atoms of each pair of starting and ending configuration;
and simulating and predicting the diffusion behavior of the steady-state oxygen atoms in the Nb-containing zirconium alloy crystal according to the transition state search and the migration energy of the oxygen atoms.
Further, simulating the structure of the Nb-containing zirconium alloy with oxygen atoms occupying different gaps in the Nb-containing zirconium alloy crystal; comprising the following steps:
nb-containing zirconium alloy structures with different interstitial oxygen atoms in the Nb-containing zirconium alloy crystals were simulated in the VASP software.
Further, the Nb-containing zirconium alloy structures with different gaps occupying oxygen atoms in all the Nb-containing zirconium alloy crystals are subjected to structural optimization to obtain Nb-containing zirconium alloy structures with the lowest energy, which correspond to the Nb-containing zirconium alloy structures with different gaps occupying oxygen atoms in all the Nb-containing zirconium alloy crystals; comprising the following steps:
and adopting a first sexual principle calculation method based on a density functional theory to perform structural optimization on the Nb-containing zirconium alloy structures with different gaps occupying oxygen atoms in all the Nb-containing zirconium alloy crystals.
Further, the Nb-containing zirconium alloy structures with different gaps occupying oxygen atoms in all the Nb-containing zirconium alloy crystals are subjected to structural optimization to obtain Nb-containing zirconium alloy structures with the lowest energy, which correspond to the Nb-containing zirconium alloy structures with different gaps occupying oxygen atoms in all the Nb-containing zirconium alloy crystals; comprising the following steps:
optimizing different gap occupying oxygen atoms in Nb-containing zirconium alloy configuration by VASP software of a plane wave method, wherein in the calculation process, the electronic structure and exchange association interaction are approximately described by PAW potential and GGA in a PBE form; plane wave cutoff energy is 400ev, k point is 5 x 5, the convergence accuracy of the electron force isThe energy convergence accuracy is 1E-5eV.
Further, performing transition state search on each pair of starting and ending configurations to obtain single-point energy of each pair of starting and ending configurations; comprising the following steps:
and (3) performing CI-NEB transition state search on each pair of start-end configurations to obtain single-point energy of each pair of start-end configurations.
Further, performing CI-NEB transition state search on each pair of starting and ending configurations to obtain single-point energy of each pair of starting and ending configurations; comprising the following steps:
the transition state search of CI-NEB is carried out on each pair of start-end configurations, single-point energy calculation is carried out on each pair of start-end configurations, the energy convergence precision in the calculation process is improved to be 1E-6eV, and the force convergence precision is improved to be 1E-6eVSingle point energy per pair of end-to-end configuration is obtained.
Further, the migration energy calculation formula is:
wherein v is migration energy; v (v) 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 simulation system for oxygen diffusion migration behavior, including:
the simulation unit is used for simulating the Nb-containing zirconium alloy structure with oxygen atoms occupying different gaps in the Nb-containing zirconium alloy crystal;
the optimization unit is used for carrying out structural optimization on Nb-containing zirconium alloy structures with different gaps occupying oxygen atoms in all Nb-containing zirconium alloy crystals so as to obtain Nb-containing zirconium alloy structures with the lowest energy gap occupying oxygen atoms, which correspond to the Nb-containing zirconium alloy structures with different gaps occupying oxygen atoms in all Nb-containing zirconium alloy crystals;
the transition state searching and single point energy calculating unit is used for carrying out transition state searching on each pair of starting and ending configurations to obtain single point energy of each pair of starting and ending configurations;
the migration energy calculation unit is used for bringing single-point energy of each pair of starting and ending configurations into a migration energy calculation formula to obtain migration energy of oxygen atoms of each pair of starting and ending configurations; and
and the simulation prediction unit is used for simulating and predicting the diffusion behavior of the steady-state oxygen atoms 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 simulation system for 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 instructions stored thereon that, when executed on a computer, perform a method of simulating the 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, through simulating Nb-containing zirconium alloy structures with different gaps occupying oxygen atoms in Nb-containing zirconium alloy crystals, the Nb-containing zirconium alloy structures with the gaps occupying oxygen atoms and the lowest energy are obtained through structural optimization, transition state search is conducted on each pair of starting and ending configurations, single-point energy of each pair of starting and ending configurations and migration energy of oxygen atoms of each pair of starting and ending configurations are obtained, and diffusion behavior of steady-state oxygen atoms in the Nb-containing zirconium alloy crystals 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 needed in the examples will be briefly described below, it being understood that the following drawings only illustrate some examples of the present invention and therefore should not be considered as limiting the scope, and that other related drawings may be obtained from these drawings without inventive effort for a person skilled in the art.
FIG. 1 is a schematic flow chart of a simulation method of oxygen diffusion migration behavior.
FIG. 2 is a schematic diagram of a simulated system architecture for oxygen diffusion migration behavior.
Detailed Description
For the purpose of making apparent the objects, technical solutions and advantages of the present invention, the present invention will be further described in detail with reference to the following examples and the accompanying drawings, wherein the exemplary embodiments of the present invention and the descriptions thereof are for illustrating the present invention only and are not to be construed 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: no such specific details are necessary to practice the invention. In other instances, well-known structures, circuits, materials, or methods have not been described in detail in order not to obscure the invention.
Throughout the specification, references to "one embodiment," "an embodiment," "one example," or "an example" mean: a particular feature, structure, or characteristic described in connection with the embodiment or example is included within at least one embodiment of the invention. Thus, the appearances of the phrases "in one embodiment," "in an example," or "in 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. Moreover, those of ordinary skill in the art will appreciate that the illustrations provided herein are for illustrative purposes and that the illustrations are not necessarily drawn to scale. The term "and/or" as used herein 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", "high", "low", "inner", "outer", etc. indicate orientations or positional relationships based on the orientations or positional relationships shown in the drawings, merely to facilitate description of the present invention and simplify description, and do not indicate or imply that the devices or elements referred to must have a specific orientation, be configured and operated in a specific orientation, and therefore should not be construed as limiting the scope of the present invention.
Examples
To date, most of the studies have focused on computational simulation of the adsorption behavior of oxygen atoms on the surface of zirconium alloys, while there is a lack of related studies on the diffusion and migration behavior of oxygen atoms within zirconium alloy crystals, particularly on the diffusion and migration behavior of oxygen atoms in Nb-containing zirconium alloys. This is mainly because the complex local chemical environment presents great difficulties for experimental research and molecular dynamics simulation based on empirical potential.
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 the diffusion and migration behavior of oxygen in an Nb-containing zirconium alloy is difficult to simulate in the prior art, in a first aspect, an embodiment of the present invention provides a method for simulating the diffusion and 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 and migration behavior of oxygen in an Nb-containing zirconium alloy, as shown in fig. 1 and 2, and includes:
s1, simulating Nb-containing zirconium alloy structures with different gaps occupying oxygen atoms in Nb-containing zirconium alloy crystals;
s2, carrying out structural optimization on Nb-containing zirconium alloy structures with different gaps occupying oxygen atoms in all Nb-containing zirconium alloy crystals so as to obtain Nb-containing zirconium alloy structures with the lowest energy gap occupying oxygen atoms, which correspond to the Nb-containing zirconium alloy structures with different gaps occupying oxygen atoms in all Nb-containing zirconium alloy crystals;
and carrying out structural optimization on the Nb-containing zirconium alloy structures with different gaps occupying oxygen atoms in the Nb-containing zirconium alloy crystals, so that stable positions of the gaps occupying oxygen atoms in the Nb-containing zirconium alloy crystals can be obtained.
S3, carrying out 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 Nb-containing zirconium alloy structure with the gap occupying oxygen atoms before each structure optimization and the Nb-containing zirconium alloy structure with the gap occupying oxygen atoms after the corresponding structure optimization form a pair of beginning-end configurations;
the single point energy calculation for each pair of end-to-end configurations determines the energy to obtain a stable structure with interstitial sites of oxygen atoms in the Nb-containing zirconium alloy crystals.
S4, bringing single-point energy of each pair of starting and ending configurations into a migration energy calculation formula to obtain migration energy of oxygen atoms of each pair of starting and ending configurations;
the migration energy of oxygen atoms along different starting and ending directions can be calculated by a migration energy calculation formula.
S5, simulating and predicting the diffusion behavior of the steady-state oxygen atoms in the Nb-containing zirconium alloy crystal according to the transition state search and the migration energy of the oxygen atoms.
The transition state search and the migration energy of oxygen atoms are combined, the diffusion behavior of the steady-state oxygen atoms in the Nb-containing zirconium alloy crystal is predicted, and the diffusion migration behavior of the oxygen atoms jumping between different sites can be calculated, so that the diffusion behavior of the oxygen atoms jumping between different sites is helpful for revealing the formation characteristics of the diffusion behavior of the oxygen atoms in the Nb-containing zirconium alloy.
Therefore, according to the embodiment of the invention, through simulating Nb-containing zirconium alloy structures with different gap occupying oxygen atoms in Nb-containing zirconium alloy crystals, the Nb-containing zirconium alloy structures with the gap occupying oxygen atoms with the lowest energy are obtained through structural optimization, transition state search is carried out on each pair of starting and ending configurations, single-point energy of each pair of starting and ending configurations and migration energy of each pair of starting and ending configuration oxygen atoms are obtained, and diffusion behaviors of steady-state oxygen atoms in the Nb-containing zirconium alloy crystals are 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 oxygen atoms occupying different gaps in the Nb-containing zirconium alloy crystal; comprising the following steps:
nb-containing zirconium alloy structures with different interstitial oxygen atoms in the Nb-containing zirconium alloy crystals were simulated in the VASP software.
The method comprises the following specific steps:
s1, structurally optimizing an Nb-containing zirconium alloy system with different gaps occupying oxygen atoms by using VASP software:
and adopting a first sexual principle calculation method based on a density functional theory to perform structural optimization on the configuration of the gap occupation of oxygen atoms in the Nb-containing zirconium alloy crystal, thereby obtaining a structure with the lowest energy.
S2, carrying out transition state search on the optimized configuration:
and (3) performing CI-NEB transition state search on the configuration obtained in the last step to obtain single-point energy of each pair of initial and final configurations.
S3, calculating the migration energy of oxygen atoms along different starting and ending directions through a migration energy formula:
substituting the single-point energy of each pair of starting and ending configurations into a migration energy formula calculation formula to obtain the migration energy of oxygen atoms.
S4, obtaining the diffusion and migration behaviors of oxygen atoms
And combining transition state search and migration energy of oxygen atoms, predicting diffusion behavior of the steady-state oxygen atoms in the Nb-containing zirconium alloy crystal, and calculating diffusion migration behavior of oxygen atoms jumping between different sites according to the diffusion behavior.
Further, the Nb-containing zirconium alloy structures with different gaps occupying oxygen atoms in all the Nb-containing zirconium alloy crystals are subjected to structural optimization to obtain Nb-containing zirconium alloy structures with the lowest energy, which correspond to the Nb-containing zirconium alloy structures with different gaps occupying oxygen atoms in all the Nb-containing zirconium alloy crystals; comprising the following steps:
and adopting a first sexual principle calculation method based on a density functional theory to perform structural optimization on the Nb-containing zirconium alloy structures with different gaps occupying oxygen atoms in all the Nb-containing zirconium alloy crystals.
Further, the Nb-containing zirconium alloy structures with different gaps occupying oxygen atoms in all the Nb-containing zirconium alloy crystals are subjected to structural optimization to obtain Nb-containing zirconium alloy structures with the lowest energy, which correspond to the Nb-containing zirconium alloy structures with different gaps occupying oxygen atoms in all the Nb-containing zirconium alloy crystals; comprising the following steps:
optimizing different gap occupying oxygen atoms in Nb-containing zirconium alloy configuration by VASP software of a plane wave method, wherein in the calculation process, the electronic structure and exchange association interaction are approximately described by PAW potential and GGA in a PBE form; plane wave cutoff energy is 400ev, k point is 5 x 5, the convergence accuracy of the electron force isThe energy convergence accuracy is 1E-5eV.
Further, performing transition state search on each pair of starting and ending configurations to obtain single-point energy of each pair of starting and ending configurations; comprising the following steps:
and (3) performing CI-NEB transition state search on each pair of start-end configurations to obtain single-point energy of each pair of start-end configurations.
Further, performing CI-NEB transition state search on each pair of starting and ending configurations to obtain single-point energy of each pair of starting and ending configurations; comprising the following steps:
the transition state search of CI-NEB is carried out on each pair of start-end configurations, single-point energy calculation is carried out on each pair of start-end configurations, the energy convergence precision in the calculation process is improved to be 1E-6eV, and the force convergence precision is improved to be 1E-6eVSingle point energy per pair of end-to-end configuration is obtained.
Further, the migration energy calculation formula is:
wherein v is migration energy; v (v) 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 of oxygen diffusion migration behavior in Nb-containing zirconium alloy, and adopts a first principle calculation method based on a density functional theory, and the first principle calculation method is provided for researching the oxygen diffusion migration behavior in Nb-containing zirconium alloy by carrying out structural optimization and single-point energy calculation on the configuration of gap occupation of oxygen atoms in Nb-containing zirconium alloy crystals to obtain the migration energy of oxygen atoms in different initial and final configurations in the system.
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 the model system for the oxygen diffusion migration behavior in the Nb-containing zirconium alloy comprise the following steps:
s1, structurally optimizing an Nb-containing zirconium alloy system with different gaps occupying oxygen atoms by using VASP software:
and adopting a first sexual principle calculation method based on a density functional theory to perform structural optimization on the configuration of the gap occupation of oxygen atoms in the Nb-containing zirconium alloy crystal, thereby obtaining a structure with the lowest energy.
S2, carrying out transition state search on the optimized structure:
and (3) performing CI-NEB transition state search on the structure obtained in the last step to obtain single-point energy of each pair of starting and ending configurations.
S3, calculating the migration energy of 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 oxygen atoms.
S4, obtaining the diffusion and migration behaviors of oxygen atoms:
and combining transition state search and migration energy of oxygen atoms, predicting diffusion behavior of the steady-state oxygen atoms in the Nb-containing zirconium alloy crystal, and calculating diffusion migration behavior of oxygen atoms jumping between different sites according to the diffusion behavior.
Optimizing the configuration of the gap occupation of the oxygen atoms in the Nb-containing zirconium alloy crystal, and obtaining the stable position of the oxygen atoms in the configuration of the Nb-containing zirconium alloy.
And performing CI-NEB transition state search on the optimized configuration to obtain single-point energy of each pair of starting and ending configurations, and determining the obtained energy of different starting and ending configurations.
And calculating the migration energy of oxygen atoms along different starting and ending directions through a migration energy formula. In combination with the transition state search results, predicting the diffusion behavior of steady state oxygen atoms in Nb-containing zirconium alloy crystals facilitates understanding of the diffusion behavior of Nb-containing zirconium alloy oxygen atoms.
In a second aspect, an embodiment of the present invention provides a simulation system for oxygen diffusion migration behavior, including:
the simulation unit is used for simulating the Nb-containing zirconium alloy structure with oxygen atoms occupying different gaps in the Nb-containing zirconium alloy crystal;
the optimization unit is used for carrying out structural optimization on Nb-containing zirconium alloy structures with different gaps occupying oxygen atoms in all Nb-containing zirconium alloy crystals so as to obtain Nb-containing zirconium alloy structures with the lowest energy gap occupying oxygen atoms, which correspond to the Nb-containing zirconium alloy structures with different gaps occupying oxygen atoms in all Nb-containing zirconium alloy crystals;
the transition state searching and single point energy calculating unit is used for carrying out transition state searching on each pair of starting and ending configurations to obtain single point energy of each pair of starting and ending configurations;
the migration energy calculation unit is used for bringing single-point energy of each pair of starting and ending configurations into a migration energy calculation formula to obtain migration energy of oxygen atoms of each pair of starting and ending configurations; and
and the simulation prediction unit is used for simulating and predicting the diffusion behavior of the steady-state oxygen atoms 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 simulation system for 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 instructions stored thereon that, when executed on a computer, perform a method of simulating the 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 sexual principle calculation method based on the density functional theory disclosed by the embodiment of the invention have the following remarkable advantages:
first, the embodiment of the invention provides a method for researching the oxygen diffusion migration behavior in an Nb-containing zirconium alloy by a first sexual principle calculation method based on a density functional theory, and the oxygen diffusion migration behavior mechanism in the Nb-containing zirconium alloy is deeply revealed from an atomic scale.
Secondly, the embodiment of the invention belongs to a calculation simulation research method, and can simulate the stable positions of oxygen atoms in a system to obtain the migration energy of the oxygen atoms only through the oxygen atoms at different gap positions, thereby having important scientific significance for researching the oxygen diffusion migration behavior in the Nb-containing zirconium alloy.
Third, the method of the embodiment of the invention overcomes the defect that the oxygen diffusion migration behavior in Nb-containing zirconium alloy is difficult to reveal from the atomic scale in experiments.
The foregoing description of the embodiments has been provided for the purpose of illustrating the general principles of the invention, and is not meant to limit the scope of the invention, but to limit the invention to the particular embodiments, and any modifications, equivalents, improvements, etc. that fall within the spirit and principles of the invention are intended to be included within the scope of the invention.
Claims (10)
1. A method for simulating oxygen diffusion migration behavior, comprising:
simulating the structure of the Nb-containing zirconium alloy with different gaps occupying oxygen atoms in the Nb-containing zirconium alloy crystal;
performing structural optimization on Nb-containing zirconium alloy structures with different gap occupying oxygen atoms in all Nb-containing zirconium alloy crystals to obtain Nb-containing zirconium alloy structures with the lowest energy gap occupying oxygen atoms corresponding to the Nb-containing zirconium alloy structures with different gap occupying oxygen atoms in all Nb-containing zirconium alloy crystals;
performing transition state search on each pair of start-end configurations to obtain single-point energy of each pair of start-end configurations;
the Nb-containing zirconium alloy structure with the gap occupying oxygen atoms before each structure optimization and the Nb-containing zirconium alloy structure with the gap occupying oxygen atoms after the corresponding structure optimization form a pair of beginning-end configurations;
the single-point energy of each pair of starting and ending configuration is brought into a migration energy calculation formula to obtain the migration energy of oxygen atoms of each pair of starting and ending configuration;
and simulating and predicting the diffusion behavior of the steady-state oxygen atoms in the Nb-containing zirconium alloy crystal according to the transition state search and the migration energy of the oxygen atoms.
2. The method for modeling oxygen diffusion migration behavior according to claim 1, wherein Nb-containing zirconium alloy structures with different interstitial sites for oxygen atoms in Nb-containing zirconium alloy crystals are modeled; comprising the following steps:
nb-containing zirconium alloy structures with different interstitial oxygen atoms in the Nb-containing zirconium alloy crystals were simulated in the VASP software.
3. The method for modeling oxygen diffusion migration behavior of claim 1, wherein Nb-containing zirconium alloy structures of different interstitial oxygen atoms in all of said Nb-containing zirconium alloy crystals are structurally optimized to obtain Nb-containing zirconium alloy structures of lowest energy corresponding to Nb-containing zirconium alloy structures of different interstitial oxygen atoms in all of said Nb-containing zirconium alloy crystals; comprising the following steps:
and adopting a first sexual principle calculation method based on a density functional theory to perform structural optimization on the Nb-containing zirconium alloy structures with different gaps occupying oxygen atoms in all the Nb-containing zirconium alloy crystals.
4. The method for modeling oxygen diffusion migration behavior of claim 1, wherein Nb-containing zirconium alloy structures of different interstitial oxygen atoms in all of said Nb-containing zirconium alloy crystals are structurally optimized to obtain Nb-containing zirconium alloy structures of lowest energy corresponding to Nb-containing zirconium alloy structures of different interstitial oxygen atoms in all of said Nb-containing zirconium alloy crystals; comprising the following steps:
optimizing different gap occupying oxygen atoms in Nb-containing zirconium alloy configuration by VASP software of a plane wave method, wherein in the calculation process, the electronic structure and exchange association interaction are approximately described by PAW potential and GGA in a PBE form; plane wave cutoff energy is 400ev, k point is 5 x 5, the convergence accuracy of the electron force isThe 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 on each pair of start-end configurations to obtain single-point energy of each pair of start-end configurations; comprising the following steps:
and (3) performing CI-NEB transition state search on each pair of start-end configurations to obtain single-point energy of each pair of start-end configurations.
6. The method for simulating oxygen diffusion migration behavior according to claim 5, wherein the transition state search of CI-NEB is performed on each pair of start-end configurations to obtain single-point energy of each pair of start-end configurations; comprising the following steps:
the transition state search of CI-NEB is carried out on each pair of start-end configurations, single-point energy calculation is carried out on each pair of start-end configurations, the energy convergence precision in the calculation process is improved to be 1E-6eV, and the force convergence precision is improved to be 1E-6eVSingle point energy per pair of end-to-end configuration is obtained.
7. The method for modeling oxygen diffusion migration behavior of claim 1, wherein the migration energy calculation formula is:
wherein v is migration energy; v (v) 0 Is the primary migration energy, E m Is the diffusion barrier and T is the temperature.
8. A simulation system of oxygen diffusion migration behavior, comprising:
the simulation unit is used for simulating the Nb-containing zirconium alloy structure with oxygen atoms occupying different gaps in the Nb-containing zirconium alloy crystal;
the optimization unit is used for carrying out structural optimization on Nb-containing zirconium alloy structures with different gaps occupying oxygen atoms in all Nb-containing zirconium alloy crystals so as to obtain Nb-containing zirconium alloy structures with the lowest energy gap occupying oxygen atoms, which correspond to the Nb-containing zirconium alloy structures with different gaps occupying oxygen atoms in all Nb-containing zirconium alloy crystals;
the transition state searching and single point energy calculating unit is used for carrying out transition state searching on each pair of starting and ending configurations to obtain single point energy of each pair of starting and ending configurations;
the migration energy calculation unit is used for bringing single-point energy of each pair of starting and ending configurations into a migration energy calculation formula to obtain migration energy of oxygen atoms of each pair of starting and ending configurations; and
and the simulation prediction unit is used for simulating and predicting the diffusion behavior of the steady-state oxygen atoms in the Nb-containing zirconium alloy crystal according to the transition state search and the migration energy of the oxygen atoms.
9. A simulation system of oxygen diffusion migration behavior, comprising: a memory, a processor and a transceiver in communication with each other, wherein the memory is configured to store a computer program, the transceiver is configured to send and receive messages, and the processor is configured to read the computer program and perform the method of simulating oxygen diffusion migration behavior according to any one of claims 1-7.
10. A computer-readable storage medium, characterized by: the computer readable storage medium having instructions stored thereon which, when run on a computer, perform the method of simulating oxygen diffusion migration behavior according to any one of claims 1-7.
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| 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 | The method for testing ionic diffusion coefficient under electric field action based on molecular dynamics |
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| 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 |
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| 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 | The method for testing ionic 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 |
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