CN109727647A - A kind of analogy method and system that irradiation causes material structure to develop - Google Patents
A kind of analogy method and system that irradiation causes material structure to develop Download PDFInfo
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Abstract
This application provides a kind of analogy methods and system that irradiation causes material structure to develop.The described method includes: obtaining the ingredient of the cluster under different defect densities and constituent content, the distribution of atom and the geometry of cluster in cluster；Obtain geometry, the cluster ingredient of the cluster of minimum energy in the cluster under the different defect densities and constituent content；The formation energy of the cluster of the minimum energy obtained by step 2 is calculated, in conjunction with energy and diffusion barrier by molecular static approach method；The cluster for obtaining the cluster of minimum energy forms path；Establish the kinetic model that irradiation causes material structure to develop.
Description
Technical field
This application involves a kind of analogy methods and system that irradiation causes material structure to develop.
Background technique
Under radiation environment, incoming particle is encountered with the atom in material to be caused to off normal, to be formed in the material
It is saturated defect.Under the action of temperature field, stress field, concentration field, between the defects of material, defect and solute/impurity element
Between interact, formed defect cluster, defect-solute cluster, the further agglomeration of these clusters, to change material
The microstructure of material, the final macro property for influencing material.The degeneration of the change of material macro property, especially mechanical property,
It will affect the safety and economy of reactor, therefore predict that the evolutionary process of material microstructure under radiation parameter is extremely important.
From the foregoing, it will be observed that irradiation cause material microstructure develop process include atomic scale atomic collision and atom it
Between interaction, micro-nano-scale cluster forming core grow up, therefore the description of above-mentioned physical process span atomic scale and
Micro-nano-scale is typical Multiscal process.The simulation of current atom scale is limited to its room and time that can be simulated
Scale, it is existing irradiate cause material microstructure Evolution Simulation method that can consider element species it is limited, with authentic material at
Divide difference very big, so that the forming core and length of multicomponent system (comprising multiple element, a variety of irradiation defects and its cluster) can not be simulated
Big process.
Summary of the invention
The one aspect of the application provides a kind of analogy method that irradiation causes material structure to develop, the method packet
It includes: step 1, the ingredient for obtaining different defect densities and the cluster under constituent content, the distribution of atom and cluster in cluster
Geometry；The geometry knot of the cluster of minimum energy in cluster under step 2, the acquisition different defect densities and constituent content
Structure, cluster ingredient；Step 3 calculates the formation for passing through the cluster for the minimum energy that step 2 obtains by molecular static approach method
Can, in conjunction with energy and diffusion barrier；Step 4, the cluster for the cluster for obtaining minimum energy form path；Step 5 establishes irradiation
The kinetic model for causing material structure to develop.
Optionally, the step 1 includes: the constituent and crystal structure according to material, obtains different defect densities
With the distribution of atom and the geometry of cluster in the ingredient of the cluster under constituent content, cluster.
Optionally, the step 2 includes: to be contained by the Mai Shi monte carlo method acquisition different defect densities and element
Geometry, the cluster ingredient of the cluster of minimum energy in cluster under amount.
Optionally, the Mai Shi monte carlo method includes:
Obtain the new geometry of cluster；
The lattice constant that calculating changes any direction in the new geometry of the cluster at random makes at the pressure of system
In the probability P of constant preset value1Are as follows:
P1=Pnew/Pold=exp {-(Δ U+P Δ V-NkBTΔ ln V)/kBT}
Wherein PnewFor the probability of new geometry, PoldFor the probability of old geometry；kBFor Boltzmann constant；
T is system temperature；Δ U system gross energy between new and old configuration is poor, and Δ V system bulk between new and old configuration is poor, and V is system
Volume, P are system pressure.
Optionally, the cluster of minimum energy makes the pressure of system be in steady state value in cluster to be described in the step 2
Probability P1Value corresponding cluster when being maximum value.
It is optionally, described to obtain the new geometry of cluster, comprising:
By making each atom random file realize system full relaxation, and the vibrational entropy of system can be calculated as, make be
System reaches stable state；
Random selection atom exchanges position and the full relaxation of the atom, and each atom in system is made to traverse random order
It moves and exchanges position at random at least once to obtain the new geometry of cluster.
Optionally, the probability P that the new geometry of the cluster occurs2Are as follows:
P2=Pnew/Pold=min { 1, exp (- Δ U/kBT)}
Wherein PnewFor the probability of new geometry, PoldFor the probability of old geometry；kBFor Boltzmann constant；
T is system temperature；The gross energy of Δ U system between new geometry and old geometry is poor.
Optionally, the step 3 includes:
Defect cluster in the system of N number of atom having a size of n is formed can Eform(n) it is calculated by following equation:
Wherein i is vacancy cluster or interstitial atom cluster, E2For the cohesive energy containing defective system, E1For in initial system
Cumulative；
Combination energy E of the defect cluster to individual defectbind(n, 1) is calculated by following equation:
Ebind(n, 1)=Eform(n-1)+Eform(1)-Eform(n)
Wherein n is the defect cluster having a size of n, Eform(n) energy is formed for the defect cluster having a size of n, EformIt (1) is single
The formation energy of a defect, EformIt (n-1) is defect cluster to the formation energy of individual defect.
Optionally, the kinetic model that irradiation causes material structure to develop described in the step 5 includes: in material structure
The number density and size of different clusters with irradiation time variation.
Another aspect provides a kind of simulation system that irradiation causes material structure to develop, the system packets by the application
Include: cluster obtains module, for obtaining the ingredient of the cluster under different defect densities and constituent content, in cluster atom point
The geometry of cloth and cluster；The cluster of minimum energy obtains module, contains for obtaining the different defect densities and element
Geometry, the cluster ingredient of the cluster of minimum energy in cluster under amount；Computing module, for passing through molecular static approach method
Calculate the formation energy of the cluster of the minimum energy obtained by step 2, in conjunction with energy and diffusion barrier；It forms path and obtains mould
Block forms path for obtaining the cluster of cluster of minimum energy；Model building module leads to material structure for establishing irradiation
The kinetic model of evolution
Detailed description of the invention
In order to which the application and its advantage is more fully understood, referring now to being described below in conjunction with attached drawing, in which:
Fig. 1 diagrammatically illustrates the method for the analogy method that irradiation provided by the embodiments of the present application causes material structure to develop
Flow chart；
Fig. 2 diagrammatically illustrates step in the analogy method that irradiation provided by the embodiments of the present application causes material structure to develop
The method flow diagram of Mai Shi monte carlo method in 2；
Fig. 3 diagrammatically illustrates the embodiment of the present application and provides the formation irradiated in the analogy method for leading to material structure evolution
Path schematic diagram；
Fig. 4 diagrammatically illustrates the simulation system block diagram that irradiation provided by the embodiments of the present application causes material structure to develop.
Specific embodiment
Hereinafter, will be described with reference to the accompanying drawings embodiments herein.However, it should be understood that these descriptions are only exemplary
, and it is not intended to limit scope of the present application.In the following detailed description, to elaborate many specific thin convenient for explaining
Section is to provide the comprehensive understanding to the embodiment of the present application.It may be evident, however, that one or more embodiments are not having these specific thin
It can also be carried out in the case where section.In addition, in the following description, descriptions of well-known structures and technologies are omitted, to avoid
Unnecessarily obscure the concept of the application.
Term as used herein is not intended to limit the application just for the sake of description specific embodiment.It uses herein
The terms "include", "comprise" etc. show the presence of the feature, step, operation and/or component, but it is not excluded that in the presence of
Or add other one or more features, step, operation or component.
Material radiation effect is that material is carrying energy particle (including neutron, proton, heavy ion, electronics, gamma-rays etc.) effect
The variation of lower heterogeneous microstructure and Physical and mechanical properties occurred, the reason of causing these variations are that incoming particle will
Energy transmission causes damage of offing normal to material lattice atom, so as to cause microstructure and Physical and mechanical properties
Variation.Irradiation effect may cause material property reduction, if irradiation causes Material ductility to reduce so as to cause embrittlement, this effect
It should be referred to as irradiation damage.For most materials, what particle irradiation generated is mainly damage of offing normal.Incoming particle and material
In nucleus collision, part energy is converted to the recoil kinetic energy of target atom, when this kinetic energy is more than the threshold of offing normal of lattice position
When energy, atom can off normal.The most common irradiation defect is isolated point defect and defect cluster, Fu Lunke such as in a metal
That defect pair, is made of a lattice vacancy and an interstitial atom, under the conditions of cascade collision, in the volume of about 10nm diameter
It inside can produce hundreds of vacancy and hundreds of interstitial atoms.If temperature permits that interstitial atom and vacancy can be compound each other, or diffusion
Bury in oblivion to dislocation, crystal boundary or surface etc., or aggregation is agglomerating or forms dislocation ring.Under normal conditions, electron irradiation generates isolated
Point defect, the heavy ion of medium energy (10-100keV) easily forms vacancy cluster and dislocation ring, and what neutron generated is then isolated
Point defect, vacancy cluster and dislocation ring have.
It is the analogy method that irradiation provided by the embodiments of the present application causes material structure to develop, feature referring to Fig. 1, Fig. 1
It is, which comprises
Step 1, the ingredient for obtaining different defect densities and the cluster under constituent content, in cluster the distribution of atom and
The geometry of cluster.
I.e. according to the constituent of material and crystal structure, the cluster under different defect densities and constituent content is obtained
The geometry of the distribution of atom and cluster in ingredient, cluster.
The geometry knot of the cluster of minimum energy in cluster under step 2, the acquisition different defect densities and constituent content
Structure, cluster ingredient.
Wherein, energy in the cluster under the different defect densities and constituent content is obtained by Mai Shi monte carlo method
Geometry, the cluster ingredient of minimum cluster.
The Mai Shi monte carlo method includes, referring to fig. 2:
Step 2a obtains the new geometry of cluster.
It specifically include: that and system can be calculated as by making each atom random file realize system full relaxation
Vibrational entropy makes system reach stable state；
Random selection atom exchanges position and the full relaxation of the atom, and each atom in system is made to traverse random order
It moves and exchanges position at random at least once to obtain the new geometry of cluster.
The probability P that the new geometry of cluster described above occurs2Are as follows:
P2=Pnew/Pold=min { 1, exp (- Δ U/kBT)}
Wherein PnewFor the probability of new geometry, PoldFor the probability of old geometry；kBFor Boltzmann constant；
T is system temperature；The gross energy of Δ U system between new geometry and old geometry is poor.
Step 2b, the lattice constant that calculating changes any direction in the new geometry of the cluster at random make system
Pressure is in the probability P of constant preset value1Are as follows:
P1=Pnew/Pold=exp {-(Δ U+P Δ V-NkBTΔln V)/kBT}
Wherein PnewFor the probability of new geometry, PoldFor the probability of old geometry；kBFor Boltzmann constant；
T is system temperature；Δ U system gross energy between new and old configuration is poor, and Δ U system bulk between new and old configuration is poor, and V is system
Volume, P are system pressure.
The pressure of system is zero-pressure force value with being in the constant preset value property of can be exemplified in the embodiment of the present application.At least need
5×106A step 2a and step 2b can just make system that stabilization be fully achieved.
In addition, the cluster of minimum energy makes the pressure of system be in steady state value in cluster to be described in the step 2
Probability P1Value corresponding cluster when being maximum value.Under the defect density fixed for one and a fixed constituent content
The cluster of an available minimum energy.
It should be noted that energy is calculated in cluster most by the Mai Shi monte carlo method in step 1 and step 2
Low cluster is to carry out a screening to all clusters that may be present, and the cluster for filtering out minimum energy is most stable of group
Cluster, the maximum probability occurred.
Step 3, formation energy, the knot that the cluster of the minimum energy obtained by step 2 is calculated by molecular static approach method
Close energy and diffusion barrier.
It specifically includes:
Defect cluster in the system of N number of atom having a size of n is formed can Eform(n) it is calculated by following equation:
Wherein i is vacancy cluster or interstitial atom cluster, E2For the cohesive energy containing defective system, E1For in initial system
Cumulative；
Combination energy E of the defect cluster to individual defectbind(n, 1) is calculated by following equation:
Ebind(n, 1)=Eform(n-1)+Eform(1)-Eform(n)
Wherein n is the defect cluster having a size of n, Eform(n) energy, E are formed for the defect cluster having a size of nformIt (1) is single
The formation energy of a defect, EformIt (n-1) is defect cluster to the formation energy of individual defect.
The acquisition of diffusion barrier can be realized by any in the prior art, the embodiment of the present application to this without
It is described in detail.
Step 4, the cluster for the cluster for obtaining minimum energy form path；
Illustratively, such as obtain there are 10 molecular clusters of original in the cluster of minimum energy by step 2, wherein having
5 Cu atoms, 3 Ni atoms, 2 Mn atoms, are expressed as Cu5Ni2Mn3。
Generate Cu5Ni2Mn3Reactional equation form path and can have multiple, such as can be shown in Fig. 3
Cu5Ni2Mn2+ Mn, or Cu5Ni1Mn3+ Ni can also be Cu4Ni2Mn3+ Cu etc..And in each of these reaction
Cluster, such as Cu5Ni2Mn2、Cu5Ni1Mn3、Cu4Ni2Mn3Deng also there is a corresponding formation energy, formed can it is the smallest that be
For response path/formation path of maximum probability.
Such as Cu4Ni2Mn3Formation can it is minimum, generate Cu4Ni2Mn3Reaction path can also have it is multiple, such as in Fig. 3
Shown in can be Cu4Ni2Mn2+ Mn, or Cu3Ni2Mn3+ Cu etc..It therefrom finds out to form the minimum cluster of energy again.
And so on, it can be by cluster Cu5Ni2Mn3Formation path according to formed can minimum principle uniquely carry out really
It is fixed.
It should be noted that formation described above can it is the smallest that be response path/formation road of maximum probability
Diameter is can be determined by the Mai Shi monte carlo method in step 2, due to passing through the Monte Carlo Mai Shi in step 2
Cluster in the probability P 1 that method is calculated, such as the reactional equation of generation Cu5Ni2Mn3 in each reaction, such as
Cu5Ni2Mn2, Cu5Ni1Mn3, Cu4Ni2Mn3 can calculate its corresponding 1 value of probability P, by comparing these probability Ps 1
Value, it can be deduced that corresponding cluster of probability value maximum, such as the probability value of Cu4Ni2Mn3 are maximum, and as being formed can be minimum,
It is possible thereby to successively obtain the formation path of cluster Cu5Ni2Mn3.
It can thus be seen that being calculated by the Mai Shi monte carlo method that method used by the application passes through, can incite somebody to action
The formation path of cluster is determined, the dynamic (dynamical) model complexity of cluster is greatly reduced.Avoid needs handle in the prior art
Model is written all to carry out the problem of successively calculating in all possible paths of Cu5Ni2Mn3.
Step 5 establishes the kinetic model that irradiation causes material structure to develop.
The data according to obtained in step 1~4 can establish the kinetic model that irradiation causes material structure to develop.It should
Model include: in material structure the number density of different clusters and size with the variation of irradiation time.The kinetic model can lead to
It crosses existing computer program to be obtained, such as Radieff program.
In conclusion different defect densities are calculated by Mai Shi monte carlo method for the embodiment of the present application and element contains
The cluster of minimum energy in cluster under amount, and the thus geometry, cluster ingredient of acquisition cluster and the formation road of cluster
Diameter reduces the dynamic (dynamical) model complexity of cluster, and realizes for the multicomponent system in authentic material, that is, includes a variety of members
The complex situations of plain, a variety of irradiation defects and its cluster are simulated its forming core and growth process (forming path).
Referring to fig. 4, Fig. 4 illustrates a kind of simulation system that irradiation causes material structure to develop, the system 400
It include: that cluster obtains module 401, for obtaining the ingredient of the cluster under different defect densities and constituent content, atom in cluster
Distribution and cluster geometry；The cluster of minimum energy obtains module 402, for obtaining the different defect densities
With the geometry of the cluster of minimum energy, cluster ingredient in the cluster under constituent content；Computing module 403, for by dividing
Sub- static method calculates the formation energy of the cluster of the minimum energy obtained by step 2, in conjunction with energy and diffusion barrier；Shape
Module 404 is obtained at path, forms path for obtaining the cluster of cluster of minimum energy using machine learning method；Model is built
Formwork erection block 405, the kinetic model for causing material structure to develop for establishing irradiation.
It is module according to an embodiment of the present application, submodule, unit, any number of or in which any more in subelement
A at least partly function can be realized in a module.It is single according to the module of the embodiment of the present application, submodule, unit, son
Any one or more in member can be split into multiple modules to realize.
It will be understood by those skilled in the art that the feature recorded in each embodiment and/or claim of the application can
To carry out multiple combinations or/or combination, even if such combination or combination are not expressly recited in the application.Particularly, exist
In the case where not departing from the application spirit or teaching, the feature recorded in each embodiment and/or claim of the application can
To carry out multiple combinations and/or combination.All these combinations and/or combination each fall within scope of the present application.
Although the application, art technology has shown and described referring to the certain exemplary embodiments of the application
Personnel it should be understood that in the case where the spirit and scope limited without departing substantially from the following claims and their equivalents,
A variety of changes in form and details can be carried out to the application.Therefore, scope of the present application should not necessarily be limited by above-described embodiment,
But should be not only determined by appended claims, also it is defined by the equivalent of appended claims.
Claims (10)
1. a kind of analogy method that irradiation causes material structure to develop, which is characterized in that the described method includes:
Step 1, the ingredient for obtaining different defect densities and the cluster under constituent content, in cluster atom distribution and cluster
Geometry；
The geometry of the cluster of minimum energy, group in cluster under step 2, the acquisition different defect densities and constituent content
Cluster ingredient；
Step 3, the formation energy that the cluster of the minimum energy obtained by step 2 is calculated by molecular static approach method, in conjunction with energy,
And diffusion barrier；
Step 4, the cluster for the cluster for obtaining minimum energy form path；
Step 5 establishes the kinetic model that irradiation causes material structure to develop.
2. the method according to claim 1, wherein the step 1 includes:
According to the constituent and crystal structure of material, obtain the cluster under different defect densities and constituent content ingredient,
The geometry of the distribution of atom and cluster in cluster.
3. the method according to claim 1, wherein the step 2 includes:
The group of minimum energy in the cluster under the different defect densities and constituent content is obtained by Mai Shi monte carlo method
Geometry, the cluster ingredient of cluster.
4. according to the method described in claim 3, it is characterized in that, the Mai Shi monte carlo method includes:
Obtain the new geometry of cluster；
The lattice constant that calculating changes any direction in the new geometry of the cluster at random makes the pressure of system be in perseverance
Determine the probability P of preset value1Are as follows:
P1=Pnew/Pold=exp {-(Δ U+P Δ V-NkBTΔlnV)/kBT}
Wherein PnewFor the probability of new geometry, PoldFor the probability of old geometry；kBFor Boltzmann constant；T be
System temperature；Δ U system gross energy between new and old configuration is poor, and Δ V system bulk between new and old configuration is poor, and V is system bulk,
P is system pressure.
5. according to the method described in claim 4, it is characterized in that, the cluster of minimum energy is institute in cluster in the step 2
It states so that the pressure of system is in the probability P of steady state value1Value corresponding cluster when being maximum value.
6. according to the method described in claim 4, it is characterized in that, described obtain the new geometry of cluster, comprising:
By making each atom random file realize system full relaxation, and it can be calculated as the vibrational entropy of system, reach system
To stable state；
Random selection atom exchanges position and the full relaxation of the atom, make in system each atom traversal random file with
And exchange position at random at least once to obtain the new geometry of cluster.
7. according to the method described in claim 4, it is characterized in that, the probability P that the new geometry of the cluster occurs2Are as follows:
P2=Pnew/Pold=min { 1, exp (- Δ U/kBT)}
Wherein PnewFor the probability of new geometry, PoldFor the probability of old geometry；kBFor Boltzmann constant；T be
System temperature；The gross energy of DU system between new geometry and old geometry is poor.
8. the method according to claim 1, wherein the step 3 includes:
Defect cluster in the system of N number of atom having a size of n is formed can Eform(n) it is calculated by following equation:
Wherein i is vacancy cluster or interstitial atom cluster, E2For the cohesive energy containing defective system, E1For the cohesive energy of initial system；
Combination energy E of the defect cluster to individual defectbind(n, 1) is calculated by following equation:
Ebind(n, 1)=Eform(n-1)+Eform(1)-Eform(n)
Wherein n is the defect cluster having a size of n, Eform(n) energy, E are formed for the defect cluster having a size of nform(1) it is lacked to be single
Sunken formation energy, EformIt (n-1) is defect cluster to the formation energy of individual defect.
9. the method according to claim 1, wherein irradiation described in the step 5 causes material structure to develop
Kinetic model include:
In material structure the number density of different clusters and size with irradiation time variation.
10. a kind of simulation system that irradiation causes material structure to develop, which is characterized in that the system comprises:
Cluster obtains module, for obtaining the ingredient of the cluster under different defect densities and constituent content, in cluster atom point
The geometry of cloth and cluster；
The cluster of minimum energy obtains module, for obtaining in the cluster under the different defect densities and constituent content energy most
Geometry, the cluster ingredient of low cluster；
Computing module, the formation energy of the cluster for calculating the minimum energy obtained by step 2 by molecular static approach method,
In conjunction with energy and diffusion barrier；
It forms path and obtains module, form path for obtaining the cluster of cluster of minimum energy；
Model building module, the kinetic model for causing material structure to develop for establishing irradiation.
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Cited By (14)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| 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 |
| CN110457810A (en) * | 2019-08-07 | 2019-11-15 | 中国原子能科学研究院 | The Rate Theory Parallel Simulation method that reactor critical material vacancy, gap develop |
| CN110660453A (en) * | 2019-10-09 | 2020-01-07 | 中国原子能科学研究院 | Parallel computing method for solving rate theoretical equation based on exponential time difference format |
| CN110717271A (en) * | 2019-10-09 | 2020-01-21 | 中国原子能科学研究院 | Substance evolution simulation method based on exponential time difference format solution |
| CN111695245A (en) * | 2020-05-20 | 2020-09-22 | 北京科技大学 | Material irradiation damage spatial resolution random cluster dynamics parallel simulation method |
| CN111695244A (en) * | 2020-05-20 | 2020-09-22 | 北京科技大学 | Material irradiation defect storage method suitable for multivariate SRSCD simulation |
| WO2021068901A1 (en) * | 2019-10-09 | 2021-04-15 | 中国原子能科学研究院 | Material microstructure evolution simulation solved on the basis of exponential time difference format |
| CN112885414A (en) * | 2021-03-31 | 2021-06-01 | 中国核动力研究设计院 | Irradiation damage simulation system and method based on rate theory and cluster dynamics |
| CN112926205A (en) * | 2021-02-24 | 2021-06-08 | 中国核动力研究设计院 | Zirconium-based alloy irradiation damage simulation method and model system based on cluster dynamics |
| CN113241132A (en) * | 2021-05-07 | 2021-08-10 | 北京理工大学 | Method and system for establishing machine learning model for predicting material irradiation damage |
| CN114334019A (en) * | 2021-12-30 | 2022-04-12 | 深圳晶泰科技有限公司 | Method and device for optimizing force field and non-key parameters thereof, design method and device |
| CN114528698A (en) * | 2022-01-25 | 2022-05-24 | 北京应用物理与计算数学研究所 | Novel dynamic Monte Carlo modeling method for defect-containing metal material |
| CN114764536A (en) * | 2021-01-12 | 2022-07-19 | 四川大学 | Method for rapidly representing number and size distribution of nuclear material point defect clusters |
| CN115440319A (en) * | 2022-08-03 | 2022-12-06 | 电子科技大学长三角研究院(湖州) | Novel method for simulating amorphization of material structure |
Citations (2)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN108052745A (en) * | 2017-12-15 | 2018-05-18 | 中国科学院合肥物质科学研究院 | A kind of method for simulating irradiation defect and crystal boundary coevolution |
| CN108959709A (en) * | 2018-06-04 | 2018-12-07 | 中国科学院合肥物质科学研究院 | Grain boundary structure searching method based on defect property and multi-scale Simulation |
-
2018
- 2018-12-29 CN CN201811653394.5A patent/CN109727647B/en active Active
Patent Citations (2)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN108052745A (en) * | 2017-12-15 | 2018-05-18 | 中国科学院合肥物质科学研究院 | A kind of method for simulating irradiation defect and crystal boundary coevolution |
| CN108959709A (en) * | 2018-06-04 | 2018-12-07 | 中国科学院合肥物质科学研究院 | Grain boundary structure searching method based on defect property and multi-scale Simulation |
Non-Patent Citations (1)
| Title |
|---|
| 赵思远: "分子动力学模拟电子辐照及辐照下物质结构的演化", 《中国优秀硕士学位论文全文数据库 基础科学辑》 * |
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| CN110459269B (en) * | 2019-08-07 | 2022-03-11 | 中国原子能科学研究院 | Multi-scale coupling simulation method for irradiation damage of nuclear reactor material |
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