CN109740291A - A kind of modeling method of unordered solid-solution material - Google Patents
A kind of modeling method of unordered solid-solution material Download PDFInfo
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Abstract
The present invention relates to a kind of unordered solid-solution material modeling methods, relative to existing SQS and SAE method, further simplify the definition of crystal structure and the judgment method of cluster equivalence, the required time expended is calculated by introducing to calculate to reduce to adjust the distance apart from meter, it proposes the optimization algorithm for only updating part cluster, and multiple candidate structures can be exported after structure optimization.
Description
Technical field
The present invention relates to a kind of modeling method of material, in particular to a kind of modeling method of unordered solid-solution material.
Background technique
High performance alloys material is the material base of high-end manufacturing industry power strategy and the guide of hi-tech development.
As material usage condition is more harsh, the requirement to material property is also higher and higher.High performance alloys material is usually to add
Multiple common alloyings of element are realized.For the blindness and complexity for reducing alloy element addition, design of alloy pair
It is most important in research and development high-performance complex alloys material, it is to realize new material research and development from the traditional mode of experience guiding experiment to reason
By the key link of prediction, the new model transformation of experimental verification.
With the deep development of science and technology, solid solution is more and more extensive in terms of the preparation of material and study on the modification, using admittedly
Solution theory can effectively instruct the development and utilization of new material.Unordered solid-solution material is that solute atoms is randomly dispersed in solvent crystal
The solid solution of any position of dot matrix.The modeling of unordered solid-solution material is carried out using super born of the same parents' method, current existing technical solution has
Two kinds, one is special quasi- random structure (Special Quasi Random structure, SQS) methods, and one is similar
Atomic environment (Similar Atomic Environment, SAE) method.SQS method is earliest by Zunger, Wei Suhuai et al.
It proposing, paper publishing is in Phys.Rev.Lett.65 (3), and 353,1990, it is widely used in the modeling of the materials such as alloy.This method
Building specifically surpasses born of the same parents, in the different cluster of super division intracellular.According to the correlation function of special quasi- random structure, description is constructed
The objective function of the material degree of disorder obtains unordered solid-solution material model with this；SAE method is mentioned by University of Science & Technology, Beijing Tian Fuyang etc.
Out.
Current most popular SQS method, is the MCSQS method in the ATAT software package of the exploitations such as van de Walle
(referring to van de Walle, A.；Tiwary,P.；de Jong,M.；Olmsted, D.；Asta,M.；Dick,A.；Shin,
D.；Wang,Y.；Chen,L.-Q.&Liu,Z.-K. Efficient stochastic generation of special
Quasirandom structures, Calphad, 2013,42,13-18, abbreviation document 1): the knot of a model is indicated with σ
Structure, wherein σiIndicate the occupancy on i-th of site.σiPossible value be 0,1 ... Mi-1.When calculating specific association
A series of sites considered are called cluster, are indicated with α.For a multicomponent system, αiValue be 0,1 ..., Mi-1。αiFor
When 0, which is not a part of cluster.The correlation function of cluster α indicates are as follows:
ρα(σ)≡<Γα'(σ)>α(formula 1)
Wherein,<>αIndicate that cluster identical with α is averaging under space group symmetry to all, α ' expression is in space
Cluster under group's symmetry with α equivalence.For any one cluster α, applies all space group symmetries operations to it, can obtain
Obtain the cluster of all equivalences therewith.
Wherein, Γα(σ) is cluster function, is defined as:
Wherein,And meet orthogonality relation:
Wherein, function gamma is to describe cluster function gammaαOne group of (σ) selection meets " basic function " of orthogonality relation.
Theoretically, any function for meeting (formula 3) can be used, but in the realization of SQS, have selected one group using trigonometric function as base
" the base letter " of plinth.For bianry alloy, the selection of basic function is relatively simple, γ0,2(0)=1 γ0,2(1)=1 γ1,2(0)=- 1,
γ1,2(1)=1.
To ideal random solid solution system, correlation function are as follows:
It can be with the deviation delta ρ of any one structure of quantitative description and complete disordered structureα(σ)=ρα(σ)-ρα(σrnd), and
Objective function:
L indicates " diameter " of the maximum cluster of perfect matching in the objective function.Therefore, objective function is smaller, and matching is got over
It is good.W is preset weight.
Currently, SAE modeling method in the prior art, such as (Fuyang Tian；De-Ye Lin；Xingyu Gao；
Hongquan Song；Ya-Fan Zhao；and Haifeng Song.A structural modeling approach to
The solid-solution materials, arXiv.org, arXiv:1810.06144, abbreviation document 2) described in,
Include:
For there is the crystal of multiple positions Wyckoff, i.e., there are many crystal of sublattice point, it is assumed that crystal, which surpasses, ω in born of the same parents
The position Wyckoff, wherein the atom number of i-th of position Wyckoff is Ni, the atomic species that can take up in this position is Mi,
The symbol for remembering the kth kind element that can take up on i-th of position Wyckoff isThe element is i-th of position Wyckoff
In ratio be denoted asThen have:
Any i (i=1 ..., ω) is set up.
To any one lattice point in structure cell, it is expressed as pi,j, indicate it for j-th of lattice in i-th of position Wyckoff
Point；Expression occupies pi,jLattice point, and element isAtom.
It defines binary lattice point cluster (lattice cluster)It indicatesLattice point withComposition
Lattice point cluster.The composition of lattice point cluster and the sequence of lattice point are unrelated, i.e.,WithIt is considered as same
One lattice point cluster.G2The size of lattice point cluster can use the distance between two lattice pointsIt indicates, is abbreviated as d
(G2)。
When defining lattice point cluster, it is assumed that always meet i1≥i2；If constituting G2Two lattice points belong to it is same
The position Wyckoff (i.e. i1=i2), then it is further assumed that j1>j2.The point group symmetry operation R and translational symmetry of space group if it exists
Operation t makes:
Then think clusterWithIt is of equal value under space group symmetry.For in space
Group symmetry under withAll G of equal value2Number be denoted as
Further by G2Classified according to the element type of two atoms, is subdivided into a variety of different binary elementidesIt indicatesWithTwo molecular elementides of original.Under space group symmetry with E2Of equal value
All E2Cluster number is denoted asIt (in the case where not leading to misunderstanding, is abbreviated as), consider institute
It is possible that G2The all possible cluster composition of cluster, then have:
For complete disordered system, in the same position Wyckoff, element random distribution, independently of each other, according to probability
The basic knowledge of opinion, for the probability in specific a kind of lattice point cluster, occurred to the elementide of a certain seed type are as follows:
Wherein, work as i1=i2, and k1≠k2When, λ (k1,k2)=2, λ (k in the case of remaining1,k2)=1.And the type atom
The expectation of cluster quantity are as follows:
In true super born of the same parents, E2The number and desired value of elementide are often not fully consistent, is defined as:
It is true super to measure
E in born of the same parents2Elementide number and the desired deviation of elementide number.
To elementide numbers various in lattice cluster and its desired deviation, utilize:
To measure.Wherein, TG2
It indicates in G2All E that may be present in lattice point cluster2The number of elementide type.
Similar, define ternary lattice point clusterAnd ternary elementideFor G3Cluster, the distance of three atoms between any two have 3, take these three interatomic distances most
Short distance is as G3The size of cluster is denoted as d (G3)。
Define E3The deviation of elementide number and desired value are as follows:
And
Wherein, TG3For G3E that may be present in lattice point cluster3The type sum of elementide.
In addition, not needing to consider all possible cluster in modeling practice.Calculating to mechanical property, it is contemplated that
Three association (i.e. G3Cluster) enough.Therefore, it pays the utmost attention to contribute biggish small cluster to structural behaviour in modeling, in turn
Set two truncation radius rc2And rc3, it is illustrated respectively in the G considered in calculating2Cluster and G3The size of cluster.Finally obtain
The objective function of design:
When f (σ) is closer to 0, then super born of the same parents' structure σ is then closer to complete disordered structure.
In above-mentioned SQS method and SAE method, there is the shortcomings that influencing modeling efficiency.It is mainly manifested in: (1) defeated
It is complex to enter file, needs to be written all atomic coordinates in unit cell when defining structure cell, is then known using crystal structure
Other algorithm identifies the symmetry of structure cell；(2) in SAE and SQS theory, the judgement of cluster of equal value is needed to rely on
Symmetry operation, computation complexity are high；(3) slower using the MCSQS method calculating speed in such as ATAT software package, for 200
Structural modeling efficiency more than atom is extremely low, is unable to satisfy Engineering Modeling demand, needs to optimize on algorithm；(4) it uses
The modeling of ATAT software package, only exports an optimum structure after modeling, modeling program will not save other optimal or secondary
Excellent structure.
Summary of the invention
It is an object of the invention to overcome the deficiencies of existing technologies, a kind of realize is provided and directly calculates and there is high build
Imitate the modeling method of the unordered solid-solution material of rate.
The technical scheme is that providing a kind of modeling method of unordered solid-solution material, which includes building
The step of structure cell input file, it is characterised in that: the structure cell input file includes: cell parameter, representative atoms
Different elements are in the Wyckoff in the position Wyckoff symbol, the fractional coordinates of representative atoms and the unordered solid-solution material
Ratio distributed intelligence on position.
Further, the structure cell input file further includes crystal space group serial number or crystal space group's symbolic information.
Further, which is included the steps that compare distance algorithm and judge cluster equivalence:
For binary lattice point clusterWithAnd if only if i1=i '1, i2=i '2,
And the distance between atom meetsThink that two lattice point clusters are of equal value；
For ternary lattice point clusterWithAnd if only if i1=i '1,
i2=i '2,i3=i '3, and the distance between any two of three atoms meets Think that two ternary lattice point clusters are of equal value；
For quaternary lattice point clusterWithWhen and
Only work as i1=i '1,i2=i '2,i3=i '3,i4=i '4, and the distance between any two of four atoms meets Think two quaternarys
Lattice point cluster is of equal value；
Wherein, pi,jFor any one lattice point in structure cell, j-th of lattice point being expressed as in i-th of position Wyckoff；It indicatesLattice point withThe lattice point cluster of lattice point composition,With
AndThe meaning of expression withThe meaning of expression is similarly；
Indicate lattice pointWithThe distance between, the meaning of other above-mentioned d parameters is similarly；δ, which is one, given in advance to be allowed to miss
Difference.
Further, which includes the steps that the two-dimensional table for introducing N*N, the two-dimensional table preserve budget
Distance between any two atom in super born of the same parents, wherein N is atom number in super born of the same parents；And the two-dimensional table is inquired to obtain two
Between atom apart from the step of.
Further, which includes the steps that introducing neighbor table:
For binary lattice point cluster, the neighbor table of binary lattice point cluster is directed to the lattice point setting in system, storage is all
It is less than or equal to r with lattice point distancec2Lattice point serial number；
For ternary lattice point cluster, the neighbor table of ternary lattice point cluster is directed to the lattice point setting in system, storage is all
It is less than or equal to r with lattice point distancec3Lattice point serial number；
For quaternary lattice point cluster, the neighbor table of quaternary lattice point cluster is directed to the lattice point setting in system, storage is all
It is less than or equal to r with lattice point distancec4Lattice point serial number；
Wherein, rc2For the truncation radius of binary lattice point cluster, rc3For the truncation radius of ternary lattice point cluster, rc4For quaternary
The truncation radius of lattice point cluster.
It further, further include exchanging the coordinate position of two atoms in unordered solid-solution material modeling structure at random to obtain
The step of new construction, and the step of updating cluster in the new construction；
Described the step of updating cluster in the new construction are as follows: only update the neighbouring group of two atoms of the exchange position
Cluster.
Further, for ternary lattice point cluster, the neighbouring cluster of two atoms for only updating the exchange position
The step of include:
(1) it is directed to each lattice point, obtains and is less than r with lattice point distancec3All lattice points, the serial numbers of these lattice points is saved
In corresponding list；
(2) all atoms are traversed, all ternary lattice point clusters that may be present in entire structure cell are obtained；
(3) it is directed to each lattice point, obtains the list of all ternary lattice point clusters relevant to the atom serial number；
(4) random exchange belongs to two lattice points of the same position WyckoffWithThen according to step (1)
Described in list, obtain respectively with lattice pointWithDistance is less than or equal to rc3Lattice point list, and by the lattice point list with
List described in step (1) merges, in additionWithAs the atom list influenced by random atoms exchange；
(5) when updating ternary elementide, for each in atom list affected in step (4)
A atom obtains ternary lattice point cluster list relevant to the impacted atom according to step (3), updates and the impacted original
The relevant ternary elementide of son；
Wherein, rc3For the truncation radius of ternary lattice point cluster,WithFor lattice point in structure cell, respectively indicate i-th
Jth in the position Wyckoff1A lattice point and jth2A lattice point.
Further, for binary lattice point cluster, the neighbouring cluster for only updating two atoms of the exchange position is executed
The step of, the step of it includes the step (1)-(5) Xiang Tongli corresponding with the cluster of ternary lattice point described in claim 7；
And/or
For quaternary lattice point cluster, the step of executing the neighbouring cluster for only updating two atoms of the exchange position,
The step of including the step (1)-(5) Xiang Tongli corresponding with the cluster of ternary lattice point described in claim 7.
Further, further include exporting multiple candidate structure steps:
(1) the optimum structure number N umBest for needing to retain in calculating is set；
(2) an optimum structure list is set；
(3) coordinate position of two atoms in unordered solid-solution material modeling structure is exchanged at random to obtain new construction；
(4) it is ranked up from small to large according to the corresponding target function value of structure, target function value is preceding NumBest's
Structure is saved in the optimum structure list；
(5) it calculates after terminating, the structure in the optimum structure list is exported, as candidate's knot in subsequent calculating
Structure.
The invention has the following advantages:
(1) definition for simplifying crystal structure, to the atom on each position Wyckoff, it is only necessary to which a generation is provided
Table atomic coordinates.
(2) judgment method for simplifying cluster equivalence, by the algorithm for needing just to be able to achieve using a variety of symmetry operations letter
The size for comparing interatomic distance has been turned to, calculation amount is reduced.
(3) it introduces apart from table, obtains interatomic distance and only need to table look-up, do not need the calculating of distance.
(4) neighbor table is introduced, calculating when generating to cluster is further simplified.
(5) after exchanging two atoms, the information of part cluster is only had updated, algorithm complexity is reduced.It is compared with SQS,
Computation complexity is from O (N2) it is reduced to O (N).
(6) multiple candidate structures are exported, is calculated to the property of subsequent structural and more input structures is provided, avoided using single
Structure bring deviation.
Specific embodiment
In the description of the present invention, term " first ", " second ", " third " are used for description purposes only, and should not be understood as
Indication or suggestion relative importance.
In the description of the present invention, by document 1 (van de Walle, A.；Tiwary,P.；de Jong, M.；
Olmsted,D.；Asta,M.；Dick,A.；Shin,D.；Wang,Y.；Chen,L.-Q. &Liu,Z.-K.Efficient
stochastic generation of special quasirandom structures,Calphad,2013,42,13-
And (the Fuyang Tian of document 2 18)；De-Ye Lin；Xingyu Gao；Hongquan Song；Ya-Fan Zhao；and
Haifeng Song.A structural modeling approach to the solid-solution materials,
ArXiv.org, arXiv:1810.06144) in full content introduce and be used as known, and deposited for the prior art
The shortcomings that and technical problem, propose innovation of the invention.
The modeling method of unordered solid-solution material proposed by the present invention is related to known existing SQS method and SAE method
Multiple shortcomings improvement:
1, novel structure cell input file format is devised
It devises new structure cell input file format to compare with the realization of ATAT method, to the format of structure cell input file
It is adjusted and has been simplified.Novel structure cell input file includes following information: crystal space group serial number (or space group symbol), brilliant
Born of the same parents' parameter (a, b, c, α, beta, gamma), the position the Wyckoff symbol of representative atoms, the fractional coordinates of representative atoms, different members
Ratio distribution of the element on the position Wyckoff.
Novel structure cell input file has the advantages that following:
1) in novel structure cell input file, the serial number (or symbol) of space group is specified, therefore in exploitation SQS, the side SAE
When method relative program, it is convenient to omit the identification to structure cell symmetry reduces the workload of program coding.2) it is inputted in novel structure cell
In file, the position the Wyckoff symbol of atom is specified.Traditional structure cell input file needs to provide each atom in unit cell
Fractional coordinates；In novel structure cell input file, by the position the Wyckoff symbol of specified atom, input file can simplify.
Assuming that the multiplicity of a position Wyckoff is M, needed in conventional unit cell input file by the coordinate one of all M atoms
One writes out, and is easy error；It only needs to input the coordinate for representing atom in novel input file, other atoms of equal value
Coordinate program can be utilized to calculate automatically according to the symmetry of space group, reduce the probability of error.
The improvement can be used for SAE method, also can be applied to SQS method.
2, simplify the judgement to cluster equivalence
Such as in the SAE method of document 2, the equivalence of cluster is carried out with symmetry operation, needs to apply each cluster
Add two kinds of rotation and translation operations, computation complexity is higher.In this regard, existing the invention proposes being replaced with the algorithm for comparing distance
The equivalence that cluster is judged with symmetry operation, parity price judgement simplified:
For binary lattice point clusterWithAnd if only if i1=i '1, i2=i '2,
And the distance between atom meetsThink that two lattice point clusters are of equal value；
For ternary lattice point clusterWithAnd if only if i1=i
’1, i2=i '2,i3=i '3, and the distance between any two of three atoms meets Think that two ternary lattice point clusters are of equal value；
For quaternary lattice point clusterWithWhen and only
Work as i1=i '1,i2=i '2,i3=i '3,i4=i '4, and the distance between any two of four atoms meets
Think two quaternary lattice
Point cluster is of equal value.
Above-mentioned δ is an allowable error given in advance
The judgement of this equivalence does not need to carry out complicated matrix operation, therefore more multiple than the judgement calculating by symmetry
Miscellaneous degree is low, can greatly speed up calculating speed.
The improvement is suitable for SAE method and SQS method simultaneously.
3, it introduces apart from table
The time is calculated in order to further save, is introduced in calculating process apart from table, for distance between atom two-by-two
It calculates and only carries out once.There are the super born of the same parents of N number of atom for one, shares the mutual distance between N (N-1)/2 atom.This hair
Bright proposition: introducing the two-dimensional table of a N*N, saves the distance between any two atom, can save in week in this way
It calculates under phase boundary condition apart from the required time, which is suitable for SAE method and SQS method simultaneously.
4. introducing neighbor table
The time is calculated in order to further save, neighbor table is introduced in calculating.Firstly, being directed to binary lattice point cluster, three
Corresponding interatomic distance truncation radius r has been set separately in the generation of first lattice point cluster and quaternary lattice point clusterc2、rc3And rc4。
To the lattice point p in systemi,j, the neighbor table for binary lattice point cluster is set, all and p is storedi,jDistance is less than rc2Lattice
The serial number of point；The neighbor table for ternary lattice point cluster is set, all and p is storedi,jDistance is less than rc3Lattice point serial number；
The neighbor table for quaternary lattice point cluster is set, all and p is storedi,jDistance is less than rc4Lattice point serial number.
It introduces after neighbor table, can simplify for various elementides and the generation of lattice point cluster, avoid computing repeatedly.It should
It improves while being suitable for SAE method and SQS method.
5, optimize cluster counting algorithm
Monte Carlo algorithm based on Metropolis is the key that SAE method and SQS method carry out structure optimization.
In the present invention, it proposes after two atoms of exchange at random, all binary, ternary, quaternary elementide letter in more new system
When breath, neighbour's cluster relevant to the two atoms is only updated, avoids computing repeatedly unrelated cluster.
By taking the update of ternary elementide as an example, implementation are as follows:
(1) it is directed to each lattice point, by calculating the distance between atom, either by using apart from table or neighbor table,
It obtains and is less than or equal to r with lattice point distancec3All lattice points, the serial number of these lattice points is stored in corresponding list.
(2) all atoms are traversed, all ternary lattice point cluster clusters that may be present in entire structure cell are obtained.
(3) it is directed to each lattice point, obtains the list of all ternary lattice point clusters relevant to the atom serial number.
(4) belong to two lattice points of the same position Wyckoff in random exchangeWithAfter, according to step (1)
Middle list, obtain respectively with lattice pointWithDistance is less than or equal to rc3Lattice point list.The two lists are merged, in additionWithAs the atom list influenced by random atoms exchange.
(5) when updating ternary elementide, for each in atom list affected in step (4)
A atom obtains ternary lattice point cluster list relevant to the atom according to step (3), updates ternary relevant to the atom
Elementide.
Similarly, binary elementide and quaternary elementide list can be updated.
According to above improvement, when updating elementide list, without updating all elementides, it is only necessary to update one
Part of atoms cluster saves and calculates the time.
The improvement is suitable for SAE method and SQS method simultaneously.
6, multiple candidate structures are exported
During using SQS method optimization optimum structure, program only retains an optimum structure, looks in calculating process
To every other structure do not save.In modeling method of the invention, one calculating of setting first in configuration file
The middle optimum structure number N umBest for needing to retain；Secondly, an optimum structure list being arranged in calculation procedure.Then
In optimization process, structure is ranked up from small to large according to objective function, structure meeting of the target function value in preceding NumBest
It is saved in optimum structure list.After calculating terminates, the structure in optimum structure list can be exported, and be saved in optimal knot
In structure file.All these structures all can serve as the candidate structure in subsequent calculating.
The improvement is suitable for SAE method and SQS method simultaneously.
The above embodiment is a preferred embodiment of the present invention, but embodiments of the present invention are not by above-described embodiment
Limitation, other any changes, modifications, substitutions, combinations, simplifications made without departing from the spirit and principles of the present invention,
It should be equivalent substitute mode, be included within the scope of the present invention.
Claims (9)
1. a kind of modeling method of unordered solid-solution material, which includes the steps that constructing structure cell input file, feature
Be: the structure cell input file includes: the position the Wyckoff symbol of cell parameter, representative atoms, point of representative atoms
Ratio distributed intelligence of the different elements on the position Wyckoff in number coordinate and the unordered solid-solution material.
2. modeling method according to claim 1, it is characterised in that: the structure cell input file further includes crystal space group
Serial number or crystal space group's symbolic information.
3. modeling method according to claim 1 or 2, it is characterised in that: the modeling method includes to compare distance algorithm
The step of judging cluster equivalence:
For binary lattice point clusterWithAnd if only if i1=i '1, i2=i '2, and atom
The distance between meetThink that two lattice point clusters are of equal value；
For ternary lattice point clusterWithAnd if only if i1=i '1, i2=
i’2,i3=i '3, and the distance between any two of three atoms meets Think that two ternary lattice point clusters are of equal value；
For quaternary lattice point clusterWithAnd if only if i1
=i '1,i2=i '2,i3=i '3,i4=i '4, and the distance between any two of four atoms meets Think two quaternary lattice
Point cluster is of equal value；
Wherein, pi,jFor any one lattice point in structure cell, j-th of lattice point being expressed as in i-th of position Wyckoff；It indicatesLattice point withThe lattice point cluster of lattice point composition,AndThe meaning of expression withThe meaning of expression is similarly；Table
Show lattice pointWithThe distance between, the meaning of other above-mentioned d parameters is similarly；δ is an allowable error given in advance.
4. modeling method according to claim 1 to 3, it is characterised in that: the modeling method includes introduce N*N two
The step of tieing up list, the two-dimensional table preserve in the super born of the same parents of budget distance between any two atom, wherein N is in super born of the same parents
Atom number；And inquire the two-dimensional table with obtain between two atoms apart from the step of.
5. modeling method according to claim 1 to 3, it is characterised in that: the modeling method includes introducing neighbor table
Step:
For binary lattice point cluster, it is directed to the neighbor table of binary lattice point cluster to the lattice point setting in system, stores all and is somebody's turn to do
Lattice point distance is less than or equal to rc2Lattice point serial number；
For ternary lattice point cluster, it is directed to the neighbor table of ternary lattice point cluster to the lattice point setting in system, stores all and is somebody's turn to do
Lattice point distance is less than or equal to rc3Lattice point serial number；
For quaternary lattice point cluster, it is directed to the neighbor table of quaternary lattice point cluster to the lattice point setting in system, stores all and is somebody's turn to do
Lattice point distance is less than or equal to rc4Lattice point serial number；
Wherein, rc2For the truncation radius of binary lattice point cluster, rc3For the truncation radius of ternary lattice point cluster, rc4For quaternary lattice point
The truncation radius of cluster.
6. -5 any modeling method according to claim 1, it is characterised in that: further include exchanging unordered solid-solution material at random
The step of coordinate position of two atoms is in modeling structure to obtain new construction, and update the step of cluster in the new construction
Suddenly；
Described the step of updating cluster in the new construction are as follows: only update the neighbouring cluster of two atoms of the exchange position.
7. modeling method according to claim 6, it is characterised in that: for ternary lattice point cluster, described in the only update
Exchange position two atoms neighbouring cluster the step of include:
(1) it is directed to each lattice point, obtains and is less than r with lattice point distancec3All lattice points, the serial number of these lattice points is stored in phase
In the list answered；
(2) all atoms are traversed, all ternary lattice point clusters that may be present in entire structure cell are obtained；
(3) it is directed to each lattice point, obtains the list of all ternary lattice point clusters relevant to the atom serial number；
(4) random exchange belongs to two lattice points of the same position WyckoffWithThen according to step (1)
List, obtain respectively with lattice pointWithDistance is less than or equal to rc3Lattice point list, and by the lattice point list and step (1)
Described in list merge, in additionWithAs the atom list influenced by random atoms exchange；
(5) when updating ternary elementide, for each of atom list affected in step (4) original
Son obtains ternary lattice point cluster list relevant to the impacted atom according to step (3), updates and the impacted atom phase
The ternary elementide of pass；
Wherein, rc3For the truncation radius of ternary lattice point cluster,WithFor lattice point in structure cell, respectively indicate i-th
Jth in the position Wyckoff1A lattice point and jth2A lattice point.
8. modeling method according to claim 7, it is characterised in that:
For binary lattice point cluster, the step of executing the neighbouring cluster for only updating two atoms of the exchange position, it includes
The step of step (1)-(5) Xiang Tongli corresponding with the cluster of ternary lattice point described in claim 7；
And/or
For quaternary lattice point cluster, the step of executing the neighbouring cluster for only updating two atoms of the exchange position, it includes
The step of step (1)-(5) Xiang Tongli corresponding with the cluster of ternary lattice point described in claim 7.
9. -8 any modeling method according to claim 1, it is characterised in that: further include exporting multiple candidate structure steps
It is rapid:
(1) the optimum structure number N umBest for needing to retain in calculating is set；
(2) an optimum structure list is set；
(3) coordinate position of two atoms in unordered solid-solution material modeling structure is exchanged at random to obtain new construction；
(4) it is ranked up from small to large according to the corresponding target function value of structure, structure quilt of the target function value in preceding NumBest
It is stored in the optimum structure list；
(5) it calculates after terminating, NumBest structure in the optimum structure list is exported, as in subsequent calculating
Candidate structure.
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