CN113870952B - Elastic modulus calculation method based on trans-scale polycrystalline aluminum material under radiation damage - Google Patents
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- XAGFODPZIPBFFR-UHFFFAOYSA-N aluminium Chemical compound [Al] XAGFODPZIPBFFR-UHFFFAOYSA-N 0.000 title claims abstract description 53
- 239000000463 material Substances 0.000 title claims abstract description 45
- 230000005855 radiation Effects 0.000 title claims abstract description 37
- 229910052782 aluminium Inorganic materials 0.000 title claims abstract description 32
- 238000004364 calculation method Methods 0.000 title abstract description 17
- 230000007547 defect Effects 0.000 claims abstract description 43
- 238000000034 method Methods 0.000 claims abstract description 34
- 238000004088 simulation Methods 0.000 claims abstract description 19
- 230000005489 elastic deformation Effects 0.000 claims abstract description 7
- 239000013078 crystal Substances 0.000 claims description 28
- 230000008569 process Effects 0.000 claims description 5
- AZDRQVAHHNSJOQ-UHFFFAOYSA-N alumane Chemical group [AlH3] AZDRQVAHHNSJOQ-UHFFFAOYSA-N 0.000 claims description 4
- 238000012360 testing method Methods 0.000 claims description 4
- 230000007246 mechanism Effects 0.000 claims description 3
- 238000009864 tensile test Methods 0.000 claims description 3
- 238000000329 molecular dynamics simulation Methods 0.000 abstract description 13
- 238000013461 design Methods 0.000 abstract description 2
- 230000000191 radiation effect Effects 0.000 abstract description 2
- 238000012795 verification Methods 0.000 abstract description 2
- 238000004458 analytical method Methods 0.000 description 8
- 239000011159 matrix material Substances 0.000 description 4
- 230000008859 change Effects 0.000 description 3
- 230000006835 compression Effects 0.000 description 3
- 238000007906 compression Methods 0.000 description 3
- 230000001133 acceleration Effects 0.000 description 2
- 238000012669 compression test Methods 0.000 description 2
- 230000001351 cycling effect Effects 0.000 description 2
- 230000006872 improvement Effects 0.000 description 2
- 230000036982 action potential Effects 0.000 description 1
- 230000009286 beneficial effect Effects 0.000 description 1
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- 238000005094 computer simulation Methods 0.000 description 1
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- 238000000265 homogenisation Methods 0.000 description 1
- 238000005259 measurement Methods 0.000 description 1
- 238000010297 mechanical methods and process Methods 0.000 description 1
- 239000000203 mixture Substances 0.000 description 1
- 230000004048 modification Effects 0.000 description 1
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- 239000002245 particle Substances 0.000 description 1
- 238000005192 partition Methods 0.000 description 1
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Abstract
According to the trans-scale-based elastic modulus calculation method under the radiation damage of the polycrystalline aluminum material, the mechanical property of the irradiated material under the small elastic deformation is researched, the nonlinear influence is ignored, the average elastic modulus of the polycrystalline aluminum after the radiation damage is obtained through molecular dynamics simulation, mesomechanics verification and polycrystalline finite element simulation, the design of a multi-physical trans-scale damage modulus calculation scheme is realized, and the method has important significance for researching the fatigue damage of the structural material after the radiation damage for a long time; for the problem that the cascade collision simulation for forming the high defect pair concentration can cause a large amount of calculation time, the high-dose radiation effect is realized by using a method for introducing equivalent gap atoms and vacancies, compared with a direct radiation result, the method has the advantages that the error is gradually reduced along with the increase of the radiation dose, and the method is an applicable and feasible method which has both calculation efficiency and calculation accuracy in combination with the effective modulus result of a self-consistent method in micromechanics.
Description
Technical Field
The invention belongs to the technical field of computer simulation of radiation damage of aluminum materials, and particularly relates to a trans-scale-based elastic modulus calculation method under radiation damage of polycrystalline aluminum materials.
Background
Along with the complexity of the aerospace mission, a small nuclear reactor power system is introduced, so that the improvement of the overall performance of the spacecraft is attracting attention of various countries. The nuclear reactor key structural component is in a severe service environment of high temperature, high pressure and radiation for a long time, the analysis of mechanical safety performance is an important ring, and the material irradiation damage failure is a key problem of the service life reduction of the spacecraft.
The molecular dynamics is based on the molecular force field, and the motion process of particles in a cascade collision system caused by radiation can be tracked by utilizing a potential function, a Newton equation and a statistical mechanical method, so that the method has certain advantages in calculation accuracy and calculation time in a proper range. The cascade collision generated by radiation is mainly off-site damage, and the structural material can cause lattice defects inside due to irradiation, wherein point defects (interstitial atoms and vacancies) have important significance on the influence of the mechanical properties of the material.
The mechanical property damage analysis under the radiation environment of the material is a complex mixture of molecular dynamics problems under the microscopic scale and microscopic to macroscopic classical mechanical problems, and the cross-scale analysis which considers the spatial scale and simultaneously considers the time scale influence exists. The traditional scheme realizes microstructure characterization for molecular dynamics simulation of materials under long-time high radiation measurement, but does not form a complete calculation scheme system for macroscopic mechanical modulus damage under irradiation conditions.
Disclosure of Invention
In view of the above, the present invention aims to provide a method for calculating an elastic modulus under radiation damage based on a trans-scale polycrystalline aluminum material, which can more accurately predict the mechanical elastic modulus of the material under radiation damage.
The method for calculating the elastic modulus of the polycrystalline aluminum material under radiation damage comprises the following steps:
step 1, constructing an initial model of an aluminum atom cuboid single crystal, and adopting a Gaussian temperature control mechanism to carry out relaxation to obtain a stable aluminum atom single crystal model;
Step 2, selecting a central atom of an aluminum atom single crystal model as a primary off-site atom, and setting rebound energy and incidence direction of the primary off-site atom, thereby simulating the atomic cascade collision of the aluminum atom single crystal model under irradiation;
Aiming at each atom and a neighbor atom list thereof, obtaining the stress state of each atom; calculating and updating state parameters of each atom; identifying interstitial atoms and vacancy atoms based on the atomic state parameters to obtain defect pairs, and then obtaining defect distribution and defect density;
Setting different rebound energies for the primary off-position atoms to obtain defect distribution and defect density under different rebound energies;
Step 3, aiming at each rebound energy, on the basis of the defect pairs of the aluminum atom single crystal model caused by the rebound energy, based on defect distribution and defect density under the situation, introducing higher-concentration defect pairs into the aluminum atom single crystal model by adopting a mode of randomly deleting and inserting atoms, so as to simulate the atomic defect condition under irradiation for a longer time;
testing tensile and compressive elastic modulus of the aluminum atom single crystal model for improving defect pair concentration;
Step 4, establishing a polycrystalline aluminum finite element model; and (3) taking tensile and compressive elastic modulus of the aluminum atom single crystal model under different rebound energies obtained in the step (3) as input, carrying out a finite element uniaxial tensile test on the polycrystalline aluminum finite element model to obtain a polycrystalline stress strain curve under elastic deformation, and finally obtaining macroscopic mechanical elastic modulus of the aluminum material under radiation damage through curve fitting.
Preferably, in the step 1, the relaxation is performed by using an NPT ensemble.
Preferably, in the step 2, the irradiation process selects an NVE ensemble.
Preferably, the Wigner-Seitz cell method is used to identify defect pairs.
Preferably, in the step 2, when the atomic cascade collision of the aluminum atom single crystal model under irradiation is simulated, setting a total simulation time and a total step number, and obtaining the atomic state parameter of the next step according to the atomic state parameter of the previous step; and stopping simulating the atomic cascade collision when the total simulation time is reached or the total steps are reached, and identifying the defect pair based on the atomic state parameters at the moment.
Preferably, in the step 1, an initial model of an aluminum atom rectangular solid single crystal is constructed by using more than 108000 aluminum atoms.
The invention has the following beneficial effects:
According to the trans-scale-based elastic modulus calculation method under the radiation damage of the polycrystalline aluminum material, the mechanical property of the irradiated material under the small elastic deformation is researched, the nonlinear influence is ignored, the average elastic modulus of the polycrystalline aluminum after the radiation damage is obtained through molecular dynamics simulation, mesomechanics verification and polycrystalline finite element simulation, the design of a multi-physical trans-scale damage modulus calculation scheme is realized, and the method has important significance for researching the fatigue damage of the structural material after the radiation damage for a long time;
For the problem that the cascade collision simulation for forming the high defect pair concentration can cause a large amount of calculation time, the high-dose radiation effect is realized by using a method for introducing equivalent gap atoms and vacancies, compared with a direct radiation result, the method has the advantages that the error is gradually reduced along with the increase of the radiation dose, and the method is an applicable and feasible method which has both calculation efficiency and calculation accuracy in combination with the effective modulus result of a self-consistent method in micromechanics.
Drawings
FIG. 1 is a flow chart of a material modulus cross-scale calculation in an irradiation environment.
FIG. 2 is a flow chart of a cascade collision molecular dynamics simulation of radiation damage.
FIG. 3 is a two-dimensional polygonal grain finite element geometric model of an aluminum material.
Detailed Description
The invention will now be described in detail by way of example with reference to the accompanying drawings.
The mechanical property change of the single crystal aluminum after irradiation is realized through molecular dynamics simulation, and the relation between the elastic constant and the defect pair concentration is obtained. And comparing and analyzing based on the damage theory of mesomechanics, and verifying the reliability of the method.
The problem of material irradiation damage relates to a multi-physical and multi-scale process, and for the situation of smaller irradiation strain in the problem of polycrystalline structure, a polycrystalline geometric structure model is constructed, the microstructure grid division of the polycrystalline is parameterized, and randomly oriented material properties are endowed to each grain. And then, calculating the stress-strain relationship by establishing a polycrystalline aluminum stretching model, and researching the influence of the irradiation effect on the macroscopic mechanical constitutive relationship by adopting a cloud picture macroscopic display and unit quantity statistics analysis method.
The technical scheme of the invention is as follows: the multi-physical-scale analysis and research method for the radiation damage of the polycrystalline aluminum material comprises the following steps:
(1) Firstly, constructing an initial model of a single crystal aluminum atom system, namely a cuboid model formed by a large number of aluminum atoms, selecting a crystal orientation and a potential function, setting an initial position and an initial speed of atoms, and enabling adjacent atoms to be selected;
setting temperature and pressure, and adopting an NPT ensemble;
relaxation to thermal equilibrium is performed, an initial time step τ 0 is performed, and the moving distance of any atom in the time step is ensured by dynamically adjusting the step R M is an atom movement distance criterion until the time reaches t 0.
(2) The cascade collision simulation is carried out on the initial configuration after relaxation under different initial dislocation atomic energies, and the specific steps are as follows:
(2-1) selecting a central atom as a primary off-site atom, giving a corresponding rebound energy velocity, and fixing the incidence direction of the primary off-site atom;
(2-2) setting an ensemble and a molecular dynamics simulation total time t A in the irradiation simulation, total number of steps N A;
(2-3) judging that when the simulation time t 1≤tA is satisfied and the simulation step N 1≤NA is satisfied, entering the step (2-4), otherwise, entering the step (2-6).
(2-4) Obtaining a stress state by accessing an atom and its neighbor list;
(2-5) calculating the position, the speed and the acceleration of each point in the updating system, assigning t 1＝t1+τ,N1＝N1 +1, updating the neighbor list, and returning to the step (2-2);
(2-6) recording system atomic state parameters for storage, then setting different initial off-site atomic energies E k, if k is more than M, stopping simulation, otherwise, simulating time t 1, and returning step number N 1 to the step (2-1) after zeroing;
(3) The uniaxial tensile and compressive elastic modulus at high defect pair concentration was studied by randomly deleting and inserting atoms to introduce equal amounts of vacancy and interstitial atoms into the system.
According to the invention, the obtained cascade collision atomic system file is introduced with vacancies and interstitial atoms by constructing a defect distribution homogenization mode, so that the local concentration is ensured, the overall defect pair concentration of the system is improved, and the microstructure defect simulation of the material under long-time irradiation is solved.
And carrying out uniaxial tension and compression test on the irradiation sample, and setting the strain rate.
And fitting the stress-strain curve to obtain the tensile modulus and the compressive modulus of the sample.
And (3) fitting the change relation of the modulus and the defect to the concentration under the stretching compression, comparing with the related result of the effective modulus of the damaged material in the damage self-consistent theory based on the mesomechanics, and verifying the reliability of the molecular dynamics simulation result.
(4) Establishing a polycrystal finite element analysis model, endowing mechanical parameters of the radiation damage of the single crystal aluminum with random material properties, carrying out a uniaxial tension test to obtain a polycrystal stress-strain curve under elastic deformation, and obtaining the macroscopic mechanical elastic modulus of the radiation damage of the material through curve fitting.
And establishing a finite element polycrystalline geometric model by setting a script, establishing a matrix, and cutting the matrix by a library function to realize random polygonal grain geometric modeling.
The method is characterized in that material properties are given to the polycrystalline geometric structure model, micromechanics parameters of single crystal aluminum under different high defect pair concentrations in a molecular dynamics simulation result are used as input, and the method comprises the following specific steps:
(4-1) imparting a random orientation;
(4-2) establishing a section;
(4-3) imparting a section to one grain;
(4-4) cycling (4-1), (4-2), (4-3) until all grains have material properties.
And applying a uniaxial stress stretching state to the polycrystalline finite element model to obtain a polycrystalline stress strain curve under elastic deformation, and obtaining macroscopic mechanical elastic modulus of the material under different radiation damages through curve fitting.
Examples:
According to the invention, the mechanical analysis under the multistage physical environment is carried out on the radiation damage problem of the material by combining molecular dynamics, micro-mechanics and finite element methods, so that a material modulus trans-scale analysis scheme under the irradiation environment elastic small deformation shown in figure 1 is formed.
(1) Constructing a cascade collision initial configuration and relaxing to obtain a stable initial model:
firstly, constructing a cuboid single crystal initial model composed of a large number of aluminum atoms (the number is generally 108000);
selecting a crystal orientation and a potential function, setting an initial position and an initial speed of atoms, and enabling adjacent atoms to be adjacent;
Setting boundary conditions, initial temperature and pressure, and adopting an NPT ensemble;
Relaxation is carried out by a Gaussian temperature control mechanism, the initial time step tau 0 is carried out, and the moving distance of any atom in the time step is ensured by dynamically adjusting the step R M is a lattice distance criterion;
And updating the atomic information in the system, and assigning t=t+τ 0 until the time reaches t 0 to obtain a stable initial model.
(2) The cascade collision is simulated by giving different initial energies to the primary delocalized atoms, the specific steps of the simulation being shown in fig. 2.
(2-1) Selecting an NVE ensemble in the irradiation process, selecting a central atom as a primary off-site atom, giving a corresponding rebound energy velocity, and fixing the incidence direction of the primary off-site atom;
(2-2) setting an initial simulation time t 1 =0, and a step number N 1 =0;
(2-3) setting a molecular dynamics simulation total time t A, a total step number N A, an atomic action potential and a cutoff radius r 1; and (4) judging that when the simulation time t 1≤tA is established and the simulation step length N 1≤NA is established, entering the step (2-4), otherwise, entering the step (2-7).
(2-4) Obtaining the stress state of each atom by accessing each atom and a neighbor atom list thereof;
(2-5) calculating the position, the speed and the acceleration of each atom in the updated system;
(2-6) assigning t 1＝t1+τ,N1＝N1 +1, updating the neighbor atom list, and returning to the step (2-3);
(2-7) relaxation of the system with NVT ensemble:
And (2-8) storing atomic state parameters of a recording system, identifying gap atoms and vacancy atoms by a Wigner-Seitz cell method, and setting a cutting radius r 0 to obtain defect distribution and defect density.
Setting different initial dislocation atomic energies E k, stopping simulation if k > M, otherwise returning to the step (2-1);
(3) The uniaxial tensile and compressive elastic modulus at high defect pair concentration was studied by randomly deleting and inserting atoms to introduce equal amounts of vacancy and interstitial atoms into the system.
Setting a strain rate in the x direction of the loading direction, and carrying out uniaxial stretching and compression test on an irradiation sample under the boundary condition of a periodic boundary;
fitting a stress-strain curve by using a polynomial function with the highest quadratic degree, and controlling the fitted data range to reduce nonlinear influence so as to obtain the tensile modulus and the compressive modulus of the sample;
Fitting the change relation between the modulus and the defect concentration under stretching compression;
based on the damage self-consistent theory of mesomechanics, the effective modulus of the damaged material is analyzed, and compared with the uniaxial stretching and compression modulus results, the reliability of the molecular dynamics simulation result is verified.
(4) And establishing a polycrystalline aluminum finite element model, taking a high defect specific concentration monocrystal damage modulus result as input, and carrying out a finite element uniaxial tensile test to obtain the macroscopic mechanical elastic modulus of the material.
(4-1) Establishing a polycrystalline aluminum finite element model through script setting, and setting initial variables such as the number of seed points, the length and the width of the model and the like;
(4-2) establishing a matrix and setting boundary conditions;
(4-3) generating Voronoi class object data, generating random seed points, then instantiating an object, and performing function setting to judge the vertexes and edges of the polygon;
(4-4) placing the instantiated vertex coordinate information in vertices attributes and side information in the ridge_ vertices attributes;
And (4-5) cutting the matrix according to the sketch by using a Partition Face to obtain the two-dimensional polygonal grain finite element geometric model of the aluminum product, which is shown in figure 3.
(4-6) Endowing the polycrystalline geometric structure model with material properties, and inputting micromechanics parameter results of the single crystal aluminum under different defect pair concentrations by the following modes:
(a) Imparting a random orientation;
(b) Establishing a section;
(c) Section is given to one grain.
Cycling (a), (b), (c) until all grain material properties are imparted.
(4-7) Carrying out a uniaxial tension test to obtain a polycrystal stress-strain curve under elastic deformation, and obtaining the radiation damage macroscopic mechanical elastic modulus of the material through curve fitting.
In summary, the above embodiments are only preferred embodiments of the present invention, and are not intended to limit the scope of the present invention. Any modification, equivalent replacement, improvement, etc. made within the spirit and principle of the present invention should be included in the protection scope of the present invention.
Claims (6)
1. The method for calculating the elastic modulus of the polycrystalline aluminum material under radiation damage is characterized by comprising the following steps of:
step 1, constructing an initial model of an aluminum atom cuboid single crystal, and adopting a Gaussian temperature control mechanism to carry out relaxation to obtain a stable aluminum atom single crystal model;
Step 2, selecting a central atom of an aluminum atom single crystal model as a primary off-site atom, and setting rebound energy and incidence direction of the primary off-site atom, thereby simulating the atomic cascade collision of the aluminum atom single crystal model under irradiation;
Aiming at each atom and a neighbor atom list thereof, obtaining the stress state of each atom; calculating and updating state parameters of each atom; identifying interstitial atoms and vacancy atoms based on the atomic state parameters to obtain defect pairs, and then obtaining defect distribution and defect density;
Setting different rebound energies for the primary off-position atoms to obtain defect distribution and defect density under different rebound energies;
Step 3, aiming at each rebound energy, on the basis of the defect pairs of the aluminum atom single crystal model caused by the rebound energy, based on defect distribution and defect density under the situation, introducing higher-concentration defect pairs into the aluminum atom single crystal model by adopting a mode of randomly deleting and inserting atoms, so as to simulate the atomic defect condition under irradiation for a longer time;
testing tensile and compressive elastic modulus of the aluminum atom single crystal model for improving defect pair concentration;
Step 4, establishing a polycrystalline aluminum finite element model; and (3) taking tensile and compressive elastic modulus of the aluminum atom single crystal model under different rebound energies obtained in the step (3) as input, carrying out a finite element uniaxial tensile test on the polycrystalline aluminum finite element model to obtain a polycrystalline stress strain curve under elastic deformation, and finally obtaining macroscopic mechanical elastic modulus of the aluminum material under radiation damage through curve fitting.
2. The method for calculating the elastic modulus under radiation damage of polycrystalline aluminum material according to claim 1, wherein in the step 1, relaxation is performed by using an NPT ensemble.
3. The method for calculating the elastic modulus under radiation damage of polycrystalline aluminum material according to claim 1, wherein in the step 2, the irradiation process selects an NVE ensemble.
4. The method for calculating the elastic modulus under radiation damage of a polycrystalline aluminum material according to claim 1, wherein the defect pair is identified by a Wigner-Seitz cell method.
5. The method for calculating the elastic modulus under the radiation damage of the polycrystalline aluminum material according to claim 1, wherein in the step2, when the atomic cascade collision of the aluminum atom single crystal model under irradiation is simulated, setting the total simulation time and the total step number, and obtaining the atomic state parameter of the next step according to the atomic state parameter of the last step; and stopping simulating the atomic cascade collision when the total simulation time is reached or the total steps are reached, and identifying the defect pair based on the atomic state parameters at the moment.
6. The method for calculating the elastic modulus under radiation damage of a polycrystalline aluminum material according to claim 1, wherein in the step 1, an initial model of an aluminum atom rectangular single crystal is constructed by using more than 108000 aluminum atoms.
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| CN1921166A (en) * | 2005-08-23 | 2007-02-28 | 中国科学院声学研究所 | Method for making niobic magnesium acid lead-lead titanate single-crystal longitudinal vibration transverter |
| CN104502385A (en) * | 2014-12-30 | 2015-04-08 | 西南技术工程研究所 | Short-wavelength X-ray diffraction plate-like internal stress fixed-point non-destructive testing method |
| CN107729596A (en) * | 2017-08-28 | 2018-02-23 | 上海工程技术大学 | A kind of method calculated for material damage |
| CN110459269A (en) * | 2019-08-07 | 2019-11-15 | 中国原子能科学研究院 | A kind of multi-scale coupling analogy method of nuclear reactor material irradiation damage |
| CN112945729A (en) * | 2021-02-02 | 2021-06-11 | 中南大学 | Method for predicting ball-milling related tensile strength of graphene/aluminum nanocomposite |
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| CN1921166A (en) * | 2005-08-23 | 2007-02-28 | 中国科学院声学研究所 | Method for making niobic magnesium acid lead-lead titanate single-crystal longitudinal vibration transverter |
| CN104502385A (en) * | 2014-12-30 | 2015-04-08 | 西南技术工程研究所 | Short-wavelength X-ray diffraction plate-like internal stress fixed-point non-destructive testing method |
| CN107729596A (en) * | 2017-08-28 | 2018-02-23 | 上海工程技术大学 | A kind of method calculated for material damage |
| CN110459269A (en) * | 2019-08-07 | 2019-11-15 | 中国原子能科学研究院 | A kind of multi-scale coupling analogy method of nuclear reactor material irradiation damage |
| CN112945729A (en) * | 2021-02-02 | 2021-06-11 | 中南大学 | Method for predicting ball-milling related tensile strength of graphene/aluminum nanocomposite |
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