CN113870952A - 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 51
- 239000000463 material Substances 0.000 title claims abstract description 49
- 229910052782 aluminium Inorganic materials 0.000 title claims abstract description 32
- 230000005855 radiation Effects 0.000 title claims abstract description 32
- 238000004364 calculation method Methods 0.000 title abstract description 15
- 230000007547 defect Effects 0.000 claims abstract description 43
- 238000000034 method Methods 0.000 claims abstract description 37
- 238000004088 simulation Methods 0.000 claims abstract description 17
- 230000005489 elastic deformation Effects 0.000 claims abstract description 8
- 239000013078 crystal Substances 0.000 claims description 27
- AZDRQVAHHNSJOQ-UHFFFAOYSA-N alumane Chemical group [AlH3] AZDRQVAHHNSJOQ-UHFFFAOYSA-N 0.000 claims description 6
- 230000008569 process Effects 0.000 claims description 5
- 238000009864 tensile test Methods 0.000 claims description 5
- 238000012217 deletion Methods 0.000 claims description 4
- 230000037430 deletion Effects 0.000 claims description 4
- 238000003780 insertion Methods 0.000 claims description 4
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- 238000004458 analytical method Methods 0.000 description 7
- 230000008859 change Effects 0.000 description 4
- 239000011159 matrix material Substances 0.000 description 4
- 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
- 238000011066 ex-situ storage Methods 0.000 description 2
- 230000006872 improvement Effects 0.000 description 2
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- 230000009286 beneficial effect Effects 0.000 description 1
- 230000001413 cellular effect Effects 0.000 description 1
- 238000012512 characterization method Methods 0.000 description 1
- 238000010835 comparative analysis Methods 0.000 description 1
- 238000005094 computer simulation Methods 0.000 description 1
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Abstract
According to the method for calculating the elastic modulus of the polycrystalline aluminum material under the radiation damage based on the cross-scale, disclosed by the invention, the mechanical property of the irradiated material under the small elastic deformation is researched, the nonlinear influence is ignored, and the average elastic modulus of the polycrystalline aluminum material after the radiation damage is obtained through molecular dynamics simulation, mesomechanics verification and polycrystalline finite element simulation, so that the design of a multi-physical and cross-scale damage modulus calculation scheme is realized, and the method has an important significance for researching the fatigue damage of the structural material after the long-time radiation damage; for the problem that the cascade collision simulation of high defect pair concentration leads to a large amount of calculation time, the method of introducing equal amount of interstitial atoms and vacancies is used for realizing the high-dose radiation effect, compared with the direct irradiation result, the method has the advantages that the error is gradually reduced along with the increase of the irradiation dose, and the effective modulus result of the self-consistent method in the mesomechanics is combined, so that the method is an applicable and feasible method considering both the calculation efficiency and the calculation accuracy.
Description
Technical Field
The invention belongs to the technical field of aluminum material radiation damage computer simulation, and particularly relates to a cross-scale-based elastic modulus calculation method for a polycrystalline aluminum material under radiation damage.
Background
Along with the complication of the space mission, a small nuclear reactor power system is introduced, so that the improvement of the overall performance of the spacecraft is concerned by 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 failure of material irradiation damage is a key problem of reducing the service life of a space vehicle.
The molecular dynamics is based on a molecular force field, 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 mechanics method, and certain advantages are achieved in calculation accuracy and calculation time within a proper range. The radiation-generated cascade collision is mainly dislocation damage, and the structural material can cause lattice defects in the structural material due to radiation, wherein point defects (interstitial atoms and vacancies) have important significance on the mechanical properties of the material.
The mechanical property damage analysis under the material radiation environment is a complex mixture of the molecular dynamics problem under the microscopic scale and the classical mechanics problem from the microscopic scale to the macroscopic scale, and the cross-scale analysis considering the space scale and the time scale influence simultaneously exists. The traditional scheme realizes microstructure characterization on molecular dynamics simulation of the material under long-time high-radiation metering, but does not form a complete calculation scheme system on macroscopic mechanical modulus damage under the irradiation condition.
Disclosure of Invention
In view of the above, the present invention provides a method for calculating an elastic modulus of a material under radiation damage based on a cross-scale polycrystalline aluminum material, which can more accurately predict a 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 aluminum atom cuboid monocrystal initial model, and relaxing by adopting a Gaussian temperature control mechanism to obtain a stable aluminum atom monocrystal model;
step 2, selecting a central atom of the aluminum atom single crystal model as a primary off-position atom, and setting the rebound energy and the incident direction of the primary off-position atom, so as to simulate the atom 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 the interstitial atoms and the vacancy atoms based on the atom state parameters to obtain defect pairs, and then obtaining defect distribution and defect density;
keeping the incident direction unchanged, and 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 defect pairs of the aluminum atom single crystal model caused by the rebound energy, based on the defect distribution and defect density under the condition, defect pairs with higher concentration are introduced into the aluminum atom single crystal model in a random atom deletion and insertion mode, so as to simulate the atom defect condition under longer-time irradiation;
testing the tensile and compressive elastic modulus of the aluminum atom single crystal model with the improved defect pair concentration;
step 4, establishing a polycrystalline aluminum finite element model; and 3, taking the tensile and compressive elastic moduli of the aluminum atom single crystal models 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 the macroscopic mechanical elastic modulus under radiation damage of the aluminum material through curve fitting.
Preferably, in step 1, NPT ensemble is used for relaxation.
Preferably, in step 2, the irradiation process selects NVE ensemble.
Preferably, the Wigner-Seitz cell method is used to identify defect pairs.
Preferably, in the step 2, when the atom cascade collision of the simulated aluminum atom single crystal model under irradiation is performed, the total simulation time and the total number of steps are set, and then the atom state parameters of the next step are obtained according to the atom state parameters of the previous step; and when the total simulation time is reached or the total steps are reached, stopping simulating the atom cascade collision, and identifying the defect pair based on the atom state parameters at the moment.
Preferably, in the step 1, 108000 or more aluminum atoms are used to construct the rectangular parallelepiped single crystal initial model of aluminum atoms.
The invention has the following beneficial effects:
according to the method for calculating the elastic modulus of the polycrystalline aluminum material under the radiation damage based on the cross-scale, disclosed by the invention, the mechanical property of the irradiated material under the small elastic deformation is researched, the nonlinear influence is ignored, and the average elastic modulus of the polycrystalline aluminum material after the radiation damage is obtained through molecular dynamics simulation, mesomechanics verification and polycrystalline finite element simulation, so that the design of a multi-physical and cross-scale damage modulus calculation scheme is realized, and the method has an important significance for researching the fatigue damage of the structural material after the long-time radiation damage;
for the problem that the cascade collision simulation of high defect pair concentration leads to a large amount of calculation time, the method of introducing equal amount of interstitial atoms and vacancies is used for realizing the high-dose radiation effect, compared with the direct irradiation result, the method has the advantages that the error is gradually reduced along with the increase of the irradiation dose, and the effective modulus result of the self-consistent method in the mesomechanics is combined, so that the method is an applicable and feasible method considering both the calculation efficiency and the calculation accuracy.
Drawings
FIG. 1 is a flow chart of the calculation of the modulus of a material in an irradiation environment across a scale.
FIG. 2 is a flow chart of a cascade collision molecular dynamics simulation of radiation damage.
FIG. 3 is a finite element geometric model of a two-dimensional polygonal grain of aluminum.
Detailed Description
The invention is described in detail below 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 comparative analysis is carried out on the damage theory based on mesomechanics, and the reliability of the method is verified.
The material irradiation damage problem relates to a multi-physics and multi-scale process, and for the condition that the irradiation strain in the polycrystalline constitutive problem is small, a polycrystalline geometric structure model is constructed, the microstructure grid division of a polycrystalline is parameterized, and each crystal grain is endowed with a randomly oriented material property. And then, calculating a stress-strain relation by establishing a polycrystalline aluminum tensile model, and researching the influence of an irradiation effect on a macroscopic mechanical constitutive relation by adopting a cloud picture macroscopic display and unit quantity statistical analysis method.
The technical scheme of the invention is as follows: the multi-physical-scale analysis research method for the radiation damage of the polycrystalline aluminum material comprises the following steps:
(1) firstly, constructing a single crystal aluminum atom system initial model, selecting a crystal orientation and a potential function, and giving an atom initial position and an initial speed to adjacent atoms by a cuboid model formed by a large number of aluminum atoms;
setting temperature and pressure, and adopting NPT ensemble;
relaxation is carried out to a thermal equilibrium state with an initial time step τ0Ensuring the moving distance of any atom in the time step by dynamically adjusting the step length
rMIs used as criterion of atom moving distance until the time reaches t0。
(2) Carrying out cascade collision simulation on the relaxed initial configuration under different initial dislocation atom energies, and specifically comprising the following steps:
(2-1) selecting a central atom as a primary ex-situ atom, giving a corresponding rebound energy speed, and fixing the incident direction of the primary ex-situ atom;
(2-2) setting ensemble and total time t of molecular dynamics simulation in irradiation simulationATotal number of steps NA；
(2-3) judging the simulation time t1≤tAAnd simulating step length N1≤NAIf yes, go to step (2-4), otherwise go to (2-6).
(2-4) obtaining a stress state by accessing the atom and the neighbor list thereof;
(2-5) calculating and updating the position, the speed and the acceleration of each point in the system, and assigning t1＝t1+τ，N1＝N1+1, updating the neighbor list and returning to the step (2-2);
(2-6) recording the atomic state parameters of the system for storage, and then setting different initial off-position atomic energies EkIf k is>M, stopping simulation, otherwise simulating time t1Number of steps N1Returning to zero to the step (2-1);
(3) the uniaxial tensile and compressive elastic modulus under high defect pair concentration is researched by introducing equal amount of vacancy and interstitial atoms into the system through random deletion and insertion of atoms.
According to the invention, the obtained cascade collision atom system file is introduced into vacancy and interstitial atoms in a mode of constructing defect distribution homogenization, so that the overall defect pair concentration of the system is improved while the local concentration is ensured, and the microstructure defect simulation of the material under long-time irradiation is solved.
And carrying out uniaxial tension and compression tests on the irradiated 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 modulus and defect pair concentration under tension and compression, comparing the change relation with the related result of the effective modulus of the damaged material in a damage self-consistency theory based on mesomechanics, and verifying the reliability of the molecular dynamics simulation result.
(4) Establishing a polycrystalline finite element analysis model, endowing mechanical parameters of the radiation damage of the monocrystalline aluminum with random material attributes, performing a uniaxial tensile test to obtain a polycrystalline stress-strain curve under elastic deformation, and obtaining the radiation damage macroscopic mechanical elastic modulus of the material through curve fitting.
Establishing a finite element polycrystalline geometric model by setting a script, establishing a matrix and cutting the matrix by a library function to realize the geometric modeling of the random polygonal crystal grains.
Giving material attributes to the polycrystalline geometric structure model, and taking micro-mechanical parameters of the single crystal aluminum in molecular dynamics simulation results under different high defect pair concentrations as input, the method comprises the following specific steps:
(4-1) imparting random orientation;
(4-2) establishing a section;
(4-3) assigning 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 the macroscopic mechanical elastic modulus of the material under different radiation damages through curve fitting.
Example (b):
according to the invention, by combining molecular dynamics, mesomechanics and finite element methods, mechanical analysis is carried out on the problem of material radiation damage under a multilevel physical environment, and a material modulus cross-scale analysis scheme under small elastic deformation of an irradiation environment is formed as shown in figure 1.
(1) Constructing a cascade collision initial configuration and relaxing to obtain a stable initial model:
firstly, constructing a cuboid single crystal initial model consisting of a large number of aluminum atoms (the number is generally 108000);
selecting a crystal orientation and a potential function, and giving an initial position and an initial speed of an atom to be adjacent to the atom;
setting boundary conditions, initial temperature and pressure, and adopting NPT ensemble;
relaxation by Gaussian temperature control mechanism, initial time step tau0Ensuring the moving distance of any atom in the time step by dynamically adjusting the step length
rMA lattice distance criterion is adopted;
updating the atomic information in the system, and assigning t as t + tau0Until time reaches t0And obtaining a stable initial model.
(2) The cascade collision is simulated by giving different initial energies of primary dislocated atoms, and the specific steps of the simulation are shown in FIG. 2.
(2-1) selecting an NVE ensemble in the irradiation process, selecting a central atom as a primary off-position atom, giving a corresponding rebound energy speed, and fixing the incident direction of the primary off-position atom;
(2-2) setting an initial simulation time t1Number of steps N equal to 01＝0；
(2-3) setting the total time t of the molecular dynamics simulationATotal number of steps NAAtomic potential and radius of truncation r1(ii) a Judging the current simulation time t1≤tAAnd simulating step length N1≤NAIf yes, go to step (2-4), otherwise go to (2-7).
(2-4) obtaining the stress state of each atom by accessing each atom and the neighbor atom list thereof;
(2-5) calculating the position, the speed and the acceleration of each atom in the updating system;
(2-6) assignment of t1＝t1+τ，N1＝N1+1, updating the adjacent atom list and returning to the step (2-3);
(2-7) relaxing the system by adopting NVT ensemble:
(2-8) recording system atom state parameters for storage, identifying gap atoms and vacancy atoms by a Wigner-Seitz cellular method, and setting a truncation radius r0And obtaining the defect distribution and the defect density.
Setting different initial off-position atom energies EkIf k is>M, stopping simulation, otherwise, returning to the step (2-1);
(3) the uniaxial tensile and compressive elastic modulus under high defect pair concentration is researched by introducing equal amount of vacancy and interstitial atoms into the system through random deletion and insertion of atoms.
Loading the direction x, setting a strain rate, taking a boundary condition as a periodic boundary, and performing uniaxial tension and compression tests on the irradiated sample;
fitting a stress-strain curve by using a polynomial function with the highest quadratic degree, and controlling a fitted data range to reduce nonlinear influence to obtain tensile modulus and compressive modulus of the sample;
fitting the change relation between modulus under tension and compression and defect to concentration;
based on the damage self-consistent theory of mesomechanics, the effective modulus of the damaged material is analyzed, compared with the results of uniaxial tension and compression modulus, and the reliability of the molecular dynamics simulation result is verified.
(4) Establishing a polycrystalline aluminum finite element model, taking the damage modulus result of the single crystal with high defect ratio concentration 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 object data, generating random seed points, 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 a verticals attribute, and placing the edge information in a ridge _ verticals attribute;
and (4-5) cutting the matrix according to a sketch by utilizing the Partition Face to obtain a finite element geometric model of the two-dimensional polygonal crystal grains of the aluminum material, which is shown in figure 3.
(4-6) giving material properties to the polycrystalline geometric structure model, and inputting the result of micro-mechanical parameters of the single crystal aluminum under different defect pair concentrations by the following method:
(a) imparting a random orientation;
(b) establishing a section;
(c) a section is assigned to one grain.
And (c) repeating (a), (b) and (c) until all grain material properties are imparted.
And (4-7) carrying out uniaxial tensile test to obtain a polycrystalline 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 description is only a preferred embodiment of the present invention, and is not intended to limit the scope of the present invention. Any modification, equivalent replacement, or improvement 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 aluminum atom cuboid monocrystal initial model, and relaxing by adopting a Gaussian temperature control mechanism to obtain a stable aluminum atom monocrystal model;
step 2, selecting a central atom of the aluminum atom single crystal model as a primary off-position atom, and setting the rebound energy and the incident direction of the primary off-position atom, so as to simulate the atom 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 the interstitial atoms and the vacancy atoms based on the atom state parameters to obtain defect pairs, and then obtaining defect distribution and defect density;
keeping the incident direction unchanged, and 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 defect pairs of the aluminum atom single crystal model caused by the rebound energy, based on the defect distribution and defect density under the condition, defect pairs with higher concentration are introduced into the aluminum atom single crystal model in a random atom deletion and insertion mode, so as to simulate the atom defect condition under longer-time irradiation;
testing the tensile and compressive elastic modulus of the aluminum atom single crystal model with the improved defect pair concentration;
step 4, establishing a polycrystalline aluminum finite element model; and 3, taking the tensile and compressive elastic moduli of the aluminum atom single crystal models 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 the macroscopic mechanical elastic modulus under radiation damage of the aluminum material through curve fitting.
2. The method for calculating the elastic modulus under radiation damage of the polycrystalline aluminum material according to claim 1, wherein in the step 1, the relaxation is performed by using an NPT ensemble.
3. The method for calculating elastic modulus under radiation damage of the polycrystalline aluminum material according to claim 1, wherein in the step 2, the NVE ensemble is selected for the irradiation process.
4. The method for calculating elastic modulus under radiation damage of the polycrystalline aluminum material according to claim 1, wherein the defect pair is identified by using a Wigner-Seitz cell method.
5. The method for calculating the elastic modulus of the polycrystalline aluminum material under the radiation damage condition as claimed in claim 1, wherein in the step 2, when the atomic cascade collision of the aluminum atom single crystal model under the irradiation is simulated, the total simulation time and the total number of steps are set, and then the atomic state parameters of the next step are obtained according to the atomic state parameters of the previous step; and when the total simulation time is reached or the total steps are reached, stopping simulating the atom cascade collision, and identifying the defect pair based on the atom state parameters at the moment.
6. The method for calculating the elastic modulus under radiation damage of the polycrystalline aluminum material according to claim 1, wherein 108000 or more aluminum atoms are used to construct a rectangular parallelepiped single crystal initial model of aluminum atoms in step 1.
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