CN108959709A - Grain boundary structure searching method based on defect property and multi-scale Simulation - Google Patents
Grain boundary structure searching method based on defect property and multi-scale Simulation Download PDFInfo
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Abstract
The invention discloses a kind of grain boundary structure searching method based on defect property and multi-scale Simulation, belong to nuclear material irradiation damage analogue technique field, this method binding deficient energetics property and multi-scale Simulation, by investigating grain boundary structure and energy and defect density relationship, the grain boundary structure change procedure of irradiation defect induction can be provided.Compared with analogy method compare, this method consider defect occupy and evolutionary process, have more physical significance.
Description
Technical field
Nuclear material irradiation damage analogue technique field of the present invention, more particularly to it is a kind of based on defect property and multi-scale Simulation
Grain boundary structure searching method.
Background technique
When material is irradiated by high energy particle (such as neutron, ion), vacancy can be generated, from irradiation defects such as interstitial atoms.
These irradiation defects would generally segregation to defect trap such as grain boundaries, and then its structure may be changed.Defect and crystal boundary effect may
There are two types of modes.One side crystal boundary has determining structure, and as the background of defect motion, defect can spread, is clustering；Separately
One side defect will lead to grain boundary structure change, undergo phase transition crystal boundary, defect eventually becomes a part of grain boundary structure, and loses
Remove the attribute of its " defect ".The method of search grain boundary structure considers the permutation and combination of lattice point only from the angle of geometry at present.It is real
For given grain boundary structure on border, defect has fixed lattice site, and at a certain temperature, the evolution of defect is
A Multiscal process.Therefore, it is necessary to develop a kind of grain boundary structure searching algorithm based on defect property and multi-scale Simulation, with mould
The grain boundary structure change procedure of quasi- irradiation defect induction.
Summary of the invention
In order to solve problem above, the present invention proposes a kind of based on the search of the grain boundary structure of defect property and multi-scale Simulation
Method, suitable for studying the grain boundary structure change procedure of irradiation defect induction.
The present invention is realized using following technical scheme:
The present invention provides a kind of grain boundary structure searching method based on defect property and multi-scale Simulation, including following step
It is rapid:
Step S1: establishing initial grain boundary layer model according to coincidence site lattice theory, and relaxation it；Calculate crystal boundary lattice point defect nearby
Energy is formed, and determines that defect is most stable with the location of minimum Formation energy and plants oneself；
Step S2: determine that structural unit size, atomic coordinates, the defect of minimum grain boundary structure occupy coordinate；
Step S3: parallel crystal boundary direction minimum structural unit duplication number is set；
Step S4: replication defective occupies coordinate, replicates minimum structural unit coordinate, generates defect and occupies sequence at random；
Step S5: for wherein some occupy sequence, modify atomic coordinates in structural unit；
Step S6: parallel crystal boundary direction crystal grain Relative sliding step-length, step number are set；
Step S7: for some slippage, Relative sliding crystal grain；
Step S8: the grain boundary layer model after relaxation sliding；
Step S9: calculating crystal boundary energy density, first judge whether to have reached the maximum slippage, if not up to maximum sliding
Amount, then return to step S7 and be displaced crystal grain again, if having reached the maximum slippage, judge whether to have traversed all defect sequence
Column, if not traversing all defect sequence, return to step S5 and remodify atomic coordinates in structural unit, if having traversed all lack
Sequence is fallen into, then exports the corresponding defective proportion of defect sequence, minimum crystal boundary energy density and grain boundary structure；
Step S10: judge whether to have traversed structural unit duplication number, be to terminate, otherwise return to step S3, reset
Parallel crystal boundary direction minimum structural unit replicates number.
The above method only considers the occupancy of defect, the clustering process of defect is not considered, to both consider that defect accounts for
According to property, it is further contemplated that the clustering process of defect, then after step S5 further include: utilize lattice point dynamics Monte Carlo (LKMC) side
Method relaxation configuration.
Preferably,
Before using LKMC method relaxation configuration, defect transfer rate table near interface must be constructed in advance.
The method of the LKMC method relaxation configuration, comprising:
Step S501: for given interface, the mapping between LKMC lattice point and defect state is established；For vacancy, LKMC
In lattice topological graph it is identical as the actual atomic lattice of crystal boundary, corresponding atomic number is lattice number in LKMC；For between
Gap atom, there are translation relations with atomic lattice for LKMC lattice, and from interstitial atom after structural relaxation near crystal boundary
It would generally agglomerate in the same state, avoid phase homomorphism transition from distance between the state of gap after relaxation by judging；
Step S502: establishing transfer rate table between different defect states, calculate with its be between the first neighbour and
All atom lattice points between two neighbours, using NEB method (standard method for calculating transition state) calculates vacancy, interstitial atom exists
The energy barrier changed between all states on LKMC lattice, i.e. interface near zone along all transition paths forward, transition backward
Energy barrier, and then it is transformed into corresponding rate.
In the step S2, the calculation method of Formation energy Ef are as follows:
Ef=E2-E1±Ecoh
Wherein, E1And E2It is perfect crystal boundary and containing defective crystal boundary total energy respectively, Ecoh is lattice point cohesion in block
Energy.
In the step S9, crystal boundary energy density γ calculation method are as follows:
γ=(E-E0)/S
Wherein E is crystal boundary core space nuclear energy, E0For the body region energy of same E same atoms number, S is crystal boundary face
Product is the product of parallel two direction model size of crystal boundary.
The beneficial effects of the present invention are: the present invention proposes that a kind of grain boundary structure based on defect property and multi-scale Simulation is searched
Suo Fangfa, this method binding deficient energetics property and multi-scale Simulation, by investigating grain boundary structure and energy and defect density
Relationship can provide the grain boundary structure change procedure of irradiation defect induction.Compared with analogy method compare, this method considers scarce
It is sunken to occupy and evolutionary process, have more physical significance.
Detailed description of the invention
Fig. 1 is inventive algorithm flow chart, only considers defect occupancy；
Fig. 2 is that defect occupies and develops and its influence schematic diagram to grain boundary structure, wherein light grey bead represents crystal boundary core
Heart district is unfavorable for the position that defect occupies from energetics, and Dark grey bead indicates that defect is inclined to the position occupied, accounted for by defect
Position after is indicated with light grey square.The initial minimum structural unit of structural representation crystal boundary in M0 in cornered boxes, it is multiple
Structural unit indicates reproduction process；M1 illustrates the reproduction process containing defective structural unit；After the duplication of M2 schematic construction unit
Multiple defects are randomly generated；The clustering result of multiple defects that M3 signal generates；
Fig. 3 is inventive algorithm flow chart, has both considered defect occupancy, it is further contemplated that defect spreads clustering process；
Fig. 4 be iron one symmetrical crystal boundary ∑ 5 (310)/[001] crystal boundary energy density of tilt being calculated using inventive algorithm with
Structure occupies the relationship of ratio with defect.
Specific embodiment
In order to be easy to understand the technical means, the creative features, the aims and the efficiencies achieved by the present invention, tie below
Conjunction is specifically illustrating, and the present invention is further explained.
Embodiment 1
A kind of grain boundary structure searching method based on defect property and multi-scale Simulation is present embodiments provided, such as Fig. 1,2
(M0-M2) shown in, in the occupancy for only considering defect, comprising the following steps:
Step S1: according to coincidence site lattice theory establish have certain size initial grain boundary layer model, and relaxation it, this step
In in terms of vertical grain boundaries moulded dimension suggest 2 nanometers；
Calculate lattice point Formation energy in neighbouring 1 nanometer range of crystal boundary, the calculation method of Formation energy Ef are as follows:
Ef=E2-E1±Ecoh
Wherein, E1And E2It is perfect crystal boundary and containing defective crystal boundary total energy respectively, Ecoh is lattice point cohesion in block
Energy；
According to lattice point Formation energy near the crystal boundary obtained is calculated, the location of minimum Formation energy is obtained, is made
It plants oneself for defect is most stable.
Step S2: minimum grain boundary structure unit size box0, box1 are determined, by searching for sitting in the grain boundary layer model after relaxation
Mark is in [0, box0], and the atom and defect of [0, box1] range determine that atomic coordinates cor and defect account in minimum structural unit
According to coordinate all_V.
Step S3: to extend minimum structural unit and defect coordinate, and a certain number of defects are generated at random, firstly, setting
Allocate the duplication of row crystal boundary direction minimum structural unit number M1 and M2；
Step S4: duplication minimum structural unit coordinate cor, replication defective occupy coordinate all_V, will put down in cor and all_V
The coordinate of the both direction of row crystal boundary translates (0-M respectively1- 1) × box0 and (0-M2- 1) then × box1 updates cor and all_
V is the coordinate after translation；
It plants oneself several M for defect after duplication, the different random of a 1-M is generated using matlab function randperm
The defect of integer column occupies sequence at random:
Step S5: for wherein some occupy sequence, modify atomic coordinates in structural unit, wherein vacancy type is lacked
It falls into, deletes the lattice point that vacancy occupies, for clearance type defect, be inserted into atom in interstitial site；
Step S6: parallel crystal boundary direction crystal grain Relative sliding step-length dx, dy, step number Nx, Ny are set, here step-length and step number
It is Nx=px/dx, Ny=py/dy with size px, the py relationship for being parallel to crystal boundary direction periodic unit, step-length dx and dy usually takeBetween, it is no more than the distance between two neighbour's states in principle.
Step S7: for some slippage, Relative sliding crystal grain；
Step S8: using the grain boundary layer model after the sliding of steepest descent method full relaxation；
Step S9: crystal boundary energy density γ is calculated:
γ=(E-E0)/S
Wherein E is crystal boundary core space nuclear energy, E0For the body region energy of same E same atoms number, S is crystal boundary face
Product is the product of parallel two direction model size of crystal boundary；
Judge whether crystal grain has reached the maximum slippage, if not up to maximum slippage, returns to the position again step S7
It moves crystal grain to judge whether to have traversed all defect sequence if having reached the maximum slippage, if not traversing all defect sequence
Column, then return to step S5 and remodify atomic coordinates in structural unit, if having traversed all defect sequence, export defect sequence
Corresponding defective proportion, minimum crystal boundary energy density and grain boundary structure.
Step S10: judge whether to have traversed structural unit duplication number, be to terminate, obtain minimum crystal boundary energy and corresponding knot
Otherwise structure returns to step S3, reset parallel crystal boundary direction minimum structural unit duplication number.
Embodiment 2
Present embodiments provide a kind of grain boundary structure searching method based on defect property and multi-scale Simulation, such as Fig. 2
(M0-M3), shown in 3, it should consider the occupying in the case that property considers the clustering process of defect again of defect, including with
Lower step:
Step S1: according to coincidence site lattice theory establish have certain size initial grain boundary layer model, and relaxation it, this step
In in terms of vertical grain boundaries moulded dimension suggest 2 nanometers；
Calculate lattice point Formation energy in neighbouring 1 nanometer range of crystal boundary, the calculation method of Formation energy Ef are as follows:
Ef=E2-E1±Ecoh
Wherein, E1And E2It is perfect crystal boundary and containing defective crystal boundary total energy respectively, Ecoh is lattice point cohesion in block
Energy；
According to lattice point Formation energy near the crystal boundary obtained is calculated, the location of minimum Formation energy is obtained, is made
It plants oneself for defect is most stable.
Step S2: minimum grain boundary structure unit size box0, box1 are determined, by searching for sitting in the grain boundary layer model after relaxation
Mark is in [0, box0], and the atom and defect of [0, box1] range determine that atomic coordinates cor and defect account in minimum structural unit
According to coordinate all_V.
Step S3: to extend minimum structural unit and defect coordinate, and a certain number of defects are generated at random, firstly, setting
Allocate the duplication of row crystal boundary direction minimum structural unit number M1 and M2；
Step S4: duplication minimum structural unit coordinate cor, replication defective occupy coordinate all_V, will put down in cor and all_V
The coordinate of the both direction of row crystal boundary translates (0-M respectively1- 1) × box0 and (0-M2- 1) then × box1 updates cor and all_
V is the coordinate after translation；
It plants oneself several M for defect after duplication, the different random of a 1-M is generated using matlab function randperm
The defect of integer column occupies sequence at random:
Step S5: for wherein some occupy sequence, modify atomic coordinates in structural unit, wherein vacancy type is lacked
It falls into, deletes the lattice point that vacancy occupies, for clearance type defect, be inserted into atom in interstitial site；
Using LKMC method relaxation configuration, comprising:
Step S501: for given interface, the mapping between LKMC lattice point and defect state is established.For vacancy, LKMC
In lattice topological graph it is identical as the actual atomic lattice of crystal boundary, corresponding atomic number is lattice number in LKMC.For between
Gap atom, LKMC latticeWith atomic latticeThere are translation relation ( To be orientated along from interstitial atom
Unit vector), and would generally be agglomerated in the same state after structural relaxation near crystal boundary from interstitial atom, by sentencing
From distance between the state of gap after disconnected relaxation, phase homomorphism transition is avoided；
Step S302: transfer rate table between different defect states is established.Calculate with its be between the first neighbour and
All atom lattice points between two neighbours are turned between all states on LKMC lattice using NEB method calculating vacancy, interstitial atom
The energy barrier of change, i.e. interface near zone along all transition paths forward, transition energy barrier backward, and then be transformed into corresponding speed
Rate.
Step S6: parallel crystal boundary direction crystal grain Relative sliding step-length dx, dy, step number Nx, Ny are set, here step-length and step number
It is Nx=px/dx, Ny=py/dy with size px, the py relationship for being parallel to crystal boundary direction periodic unit, step-length dx and dy usually takeBetween, it is no more than the distance between two neighbour's states in principle.
Step S7: for some slippage, Relative sliding crystal grain；
Step S8: using the grain boundary layer model after the sliding of steepest descent method full relaxation；
Step S9: crystal boundary energy density γ is calculated:
γ=(E-E0)/S
Wherein E is crystal boundary core space nuclear energy, E0For the body region energy of same E same atoms number, S is crystal boundary face
Product is the product of parallel two direction model size of crystal boundary；
Judge whether crystal grain has reached the maximum slippage, if not up to maximum slippage, is transferred to the position again step S7
It moves crystal grain to judge whether to have traversed all defect sequence if having reached the maximum slippage, if not traversing all defect sequence
Column, then be transferred to step S5 and remodify atomic coordinates in structural unit, if having traversed all defect sequence, export defect sequence
Corresponding defective proportion, minimum crystal boundary energy density and grain boundary structure
Step S10: judge whether to have traversed structural unit duplication number, be to terminate, obtain minimum crystal boundary energy and corresponding knot
Otherwise structure goes to step S3, reset parallel crystal boundary direction minimum structural unit duplication number.
Symmetrical crystal boundary ∑ 5 (310)/[001] the crystal boundary energy density of a tilt and structure of iron are calculated using inventive algorithm
The relationship of ratio is occupied with defect, as a result as shown in figure 4, in figure as can be seen that crystal boundary energy density and defect to occupy ratio related,
Sliding crystal boundary can reduce crystal boundary energy density, and containing after defective, grain boundary structure is changed grain boundaries.Using calculation of the invention
Grain boundary structure under the available different defective proportions of method.Basic principles and main features of the invention have been shown and described above
And advantage.It should be understood by those skilled in the art that the present invention is not limited to the above embodiments, above embodiments and description
Described in merely illustrate the principles of the invention, without departing from the spirit and scope of the present invention, the present invention also has respectively
Kind changes and improvements, these changes and improvements all fall within the protetion scope of the claimed invention.The claimed scope of the invention by
Appended claims and its equivalent thereof.
Claims (6)
1. a kind of grain boundary structure searching method based on defect property and multi-scale Simulation, which comprises the following steps:
Step S1: establishing initial grain boundary layer model according to coincidence site lattice theory, and relaxation it；Calculating crystal boundary, nearby lattice point defect is formed
Can, and determine that defect is most stable with the location of minimum Formation energy and plant oneself；
Step S2: determine that structural unit size, atomic coordinates, the defect of minimum grain boundary structure occupy coordinate；
Step S3: parallel crystal boundary direction minimum structural unit duplication number is set；
Step S4: replication defective occupies coordinate, replicates minimum structural unit coordinate, generates defect and occupies sequence at random；
Step S5: for wherein some occupy sequence, modify atomic coordinates in structural unit；
Step S6: parallel crystal boundary direction crystal grain Relative sliding step-length, step number are set；
Step S7: for some slippage, Relative sliding crystal grain；
Step S8: the grain boundary layer model after relaxation sliding；
Step S9: calculating crystal boundary energy density, first judge whether to have reached the maximum slippage, if not up to maximum slippage,
It returns to step S7 and resets slippage, be displaced crystal grain, if having reached the maximum slippage, judge whether to have traversed all lack
Sequence is fallen into, if not traversing all defect sequence, step S5 reset is returned to and occupies sequence, modify atom in structural unit and sit
Mark exports the corresponding defective proportion of defect sequence, minimum crystal boundary energy density and Grain-boundary Junctions if having traversed all defect sequence
Structure；
Step S10: judging whether to have traversed structural unit duplication number, be to terminate, obtain minimum crystal boundary energy and corresponding structure,
Otherwise step S3 is returned to, parallel crystal boundary direction minimum structural unit duplication number is reset.
2. a kind of grain boundary structure searching method based on defect property and multi-scale Simulation according to claim 1, special
Sign is, after step S5 further include: utilizes lattice point dynamics monte carlo method relaxation configuration.
3. a kind of grain boundary structure searching method based on defect property and multi-scale Simulation according to claim 2, special
Sign is, before using lattice point dynamics monte carlo method relaxation configuration, must construct defect transition speed near interface in advance
Rate table.
4. a kind of grain boundary structure searching method based on defect property and multi-scale Simulation according to claim 3, special
Sign is, the method for the lattice point dynamics monte carlo method relaxation configuration, comprising:
Step S501: for given interface, the mapping between LKMC lattice point and defect state is established；
Step S502: establishing transfer rate table between different defect states, calculates and is in close between the first neighbour and second with it
All atom lattice points between neighbour calculate vacancy using NEB method, interstitial atom changes between all states on LKMC lattice
Energy barrier, and then it is transformed into corresponding rate.
5. a kind of grain boundary structure searching method based on defect property and multi-scale Simulation described in -4 according to claim 1,
It is characterized in that, in the step S2, the calculation method of Formation energy Ef are as follows:
Ef=E2-E1±Ecoh
Wherein, E1And E2It is perfect crystal boundary and containing defective crystal boundary total energy respectively, Ecoh is lattice point cohesive energy in block.
6. a kind of grain boundary structure searching method based on defect property and multi-scale Simulation described in -4 according to claim 1,
It is characterized in that, in the step S9, crystal boundary energy density calculation method are as follows:
γ=(E-E0)/S
Wherein E is crystal boundary core space nuclear energy, E0For the body region energy of same E same atoms number, it is flat that S, which is grain boundary area,
The product of two direction model size of row crystal boundary.
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Cited By (9)
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| CN109727647A (en) * | 2018-12-29 | 2019-05-07 | 中国原子能科学研究院 | A kind of analogy method and system that irradiation causes material structure to develop |
| CN110120248A (en) * | 2019-04-08 | 2019-08-13 | 中国科学院合肥物质科学研究院 | The method that simulation nanocrystalline metal accumulates damage of offing normal |
| 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 |
| CN112927760A (en) * | 2019-12-05 | 2021-06-08 | 有研工程技术研究院有限公司 | Simulation method for 3D printing of melting state of nano copper powder |
| 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 |
| CN113761731A (en) * | 2021-08-30 | 2021-12-07 | 中国科学院合肥物质科学研究院 | Automatic modeling method for constructing interactive tilting grain boundary based on coincident position lattice model |
| CN113903406A (en) * | 2021-08-24 | 2022-01-07 | 中国科学院合肥物质科学研究院 | Defect retrieval method and system based on popularization of common proximity method to polycrystalline system |
| CN115394364A (en) * | 2022-07-12 | 2022-11-25 | 北京应用物理与计算数学研究所 | Atomic fingerprint computing method and device for atomic dynamics Monte Carlo simulation |
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Cited By (13)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN109727647A (en) * | 2018-12-29 | 2019-05-07 | 中国原子能科学研究院 | A kind of analogy method and system that irradiation causes material structure to develop |
| CN110120248A (en) * | 2019-04-08 | 2019-08-13 | 中国科学院合肥物质科学研究院 | The method that simulation nanocrystalline metal accumulates damage of offing normal |
| 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 |
| CN110660453B (en) * | 2019-10-09 | 2023-03-07 | 中国原子能科学研究院 | Parallel computing method for solving rate theoretical equation based on exponential time difference format |
| 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 |
| CN112927760A (en) * | 2019-12-05 | 2021-06-08 | 有研工程技术研究院有限公司 | Simulation method for 3D printing of melting state of nano copper powder |
| 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 |
| CN112926205B (en) * | 2021-02-24 | 2022-05-13 | 中国核动力研究设计院 | Zirconium-based alloy irradiation damage simulation method and model system based on cluster dynamics |
| CN113903406A (en) * | 2021-08-24 | 2022-01-07 | 中国科学院合肥物质科学研究院 | Defect retrieval method and system based on popularization of common proximity method to polycrystalline system |
| CN113761731A (en) * | 2021-08-30 | 2021-12-07 | 中国科学院合肥物质科学研究院 | Automatic modeling method for constructing interactive tilting grain boundary based on coincident position lattice model |
| CN113761731B (en) * | 2021-08-30 | 2024-04-30 | 中国科学院合肥物质科学研究院 | Automatic modeling method for constructing interactive type tilting grain boundary based on superposition position lattice model |
| CN115394364A (en) * | 2022-07-12 | 2022-11-25 | 北京应用物理与计算数学研究所 | Atomic fingerprint computing method and device for atomic dynamics Monte Carlo simulation |
| CN115394364B (en) * | 2022-07-12 | 2024-02-02 | 北京应用物理与计算数学研究所 | Atomic fingerprint calculation method and device for atomic dynamics Monte Carlo simulation |
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