CN109658986A - A kind of new material genetic decoding and new material structure and function prediction method - Google Patents
A kind of new material genetic decoding and new material structure and function prediction method Download PDFInfo
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- CN109658986A CN109658986A CN201811426008.9A CN201811426008A CN109658986A CN 109658986 A CN109658986 A CN 109658986A CN 201811426008 A CN201811426008 A CN 201811426008A CN 109658986 A CN109658986 A CN 109658986A
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- 238000003786 synthesis reaction Methods 0.000 claims abstract description 14
- 238000012800 visualization Methods 0.000 claims abstract description 14
- 230000007613 environmental effect Effects 0.000 claims abstract description 11
- 238000009412 basement excavation Methods 0.000 claims abstract description 4
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- 230000008569 process Effects 0.000 claims description 9
- 238000012216 screening Methods 0.000 claims description 7
- 238000005381 potential energy Methods 0.000 claims description 6
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Abstract
The invention discloses a kind of new material genetic decoding and new material structure and function prediction methods, are related to the interleaving techniques field of new material technology and computer.The present invention includes the following steps: the storage and visualization of the gene expression characteristics parameter to all elements or group；Big data excavation is carried out to new material database, the setting to material property function F；According to the decoding to material genetic characteristics, material property function F and materials synthesis structure, the relationship of environmental parameter are determined；High-throughput calculating script is generated, supercomputer platform is submitted to calculate.The present invention passes through the technologies such as structure, synthetic environment parameter required for the genetic characteristics and Genetic Performance that determine material, and magnanimity candidate material structure is generated according to determining material genetic characteristics, after completing high-throughput calculate, by the way that characterisitic function F threshold value is arranged, it predicts its property and synthetic environment parameter, facilitates new material gene to crack and according to new material gene pairs new material characteristic and function prediction.
Description
Technical field
The invention belongs to technical fields, more particularly to a kind of new material genetic decoding and new material structure and function
Prediction technique.
Background technique
Biology shows species characteristics very rich due to the diversity of its gene, and new material synthesis shows class
As property, all material be by element in different proportions, structure composition, and chemical element then only has 118 kinds in total, but institute
The various types of materials characteristic of composition then also shows high diversity, such as ferroelectric material, ferromagnetic material, multi-iron material,
Using covering the various aspects of human lives such as: information material, energy and material, biomaterial, automotive material, nano material,
Superconductor etc..At this point, it is more strong for the demand of the new material with property, especially predict new material
The selection of composition, structure and all multi-parameters of experiment synthetic environment etc. become and its important.But since atom is not according to year-on-year
Example, structure and synthetic environment can form infinite combinations, so that being to become extremely complex and tired for new material prediction
Difficulty, and method primarily now is that the characteristic research of new material is attempted by scholar's experience and a large amount of data accumulation.
It has been found that after a kind of material for forming certain structures, it is special to show extraordinary material for element-specific
Property, and the parameter of this material property and element, such as atomic number, outer layer atom knot etc., bonding mode etc., have very closely
Relationship, as biological gene, under specific structure, synthetic environment, the gene property of material can be hereditary to offspring conjunction
At material, if it is possible to decode genetic characteristics entrained by these materials, and the knot for inducing it to show certain characteristic
It, can be each by generating very easily by being similar to the genetic modification technology of biology when the parameters such as structure, synthetic environment
New material model under kind of elemental constituent, configuration and synthetic environment, carries out simulation calculating, predict unknown material structure,
Characteristic and experiment synthetic environment.
However, the decoding and its complexity of material gene, the permutation and combination method of atom there are infinite a variety of possibility, close by experiment
It is numerous at material influence factor, it is difficult the genetic characteristics of material, and induce the structure and environment of its hereditary capacity.
This invention address that a kind of new material genetic decoding and new material structure and function prediction method are studied, it is convenient
New material gene cracks and according to new material gene pairs new material characteristic and function prediction.
Summary of the invention
The purpose of the present invention is to provide a kind of new material genetic decoding and new material structure and function prediction method,
The technologies such as structure, synthetic environment parameter required for the genetic characteristics and Genetic Performance by determining material, and according to determining
Material genetic characteristics generate magnanimity candidate material structure, after completing high-throughput calculate, by the way that characterisitic function F threshold value, screening is arranged
Outstanding new material structure predicts its property and synthetic environment parameter, and new material gene is facilitated to crack and according to new material
Gene pairs new material characteristic and function prediction.
In order to solve the above technical problems, the present invention is achieved by the following technical solutions:
The present invention is a kind of new material genetic decoding and new material structure and function prediction method, including is walked as follows
It is rapid:
S00: storage and visualization to the gene expression characteristics parameter of all elements or group；
Wherein, the storage of the characteristic parameter of the element or group include chemical element parameter storage, material parameter storage,
Synthetic environment parameter is stored to new material database；
The element parameter includes element numbers, symbol, atomic weight, outer-shell electron number, usual valences, chemical property；
The material parameter includes the special nature of element or group；The synthetic environment parameters of temperature, pressure, vacuum degree and truncation
Energy, unit nuclear energy, potential-energy function, pseudo potential choose number；It is the characteristic and group of the element that these parameters are corresponding
Different material properties may be gone out by these element information different manifestations later at new material；
The visualization has the gene parameter of element or group as that can differentiate identification for human eye including the use of computer
Visualization view model；
S01: carrying out big data excavation to new material database, special to having by the setting to material property function F
The new material composition of different property, structure, environmental parameter are analyzed, and determine parameters to the weight of material property function F；
S02: structure needed for pushing back to obtain material genetic characteristics entrained by element-specific and the performance of its characteristic hereditary
And environmental parameter；
S03: according to the decoding to material genetic characteristics, material property function F and materials synthesis structure, environmental parameter are determined
Relationship；High-throughput calculating script is generated, supercomputer platform is submitted to calculate；Actual characteristic function F (c) calculated result is sentenced
It is fixed, superiority and inferiority is distinguished to reach the characteristic of prediction new material and provides guidance for experiment synthesis.
Preferably, the storage of the characteristic parameter of element or group further includes as follows in S00:
Characteristic parameter data classification storage to element or group；I.e. according to different material properties, the material that will be collected into
Expect that information carries out classification storage；Both experimental data is stored, the gross data of calculating is also stored；Including lattice constant, space
Group number, energy gap, Curie temperature, superconduction conversion temperature, experiment need to add important synthetic environment parameter, such as temperature, pressure, doping
Concentration etc., theoretical calculation data should be added on the basis of the above experiment parameter cut-off energy, unit nuclear energy, potential-energy function,
Pseudo potential chooses number, and determines the parameter for being used to demarcate material property superiority and inferiority as characterisitic function F, such as Curie temperature, and energy gap is big
Small, superconducting transition temperature is also possible to think parameter of the several parameters of setting under the combination of different weights as characterisitic function
F。
Preferably, the material property function F specifically: F=A0X0+A1X1+A2X2+......+AnXn；Wherein, X0、X1、
X2......XnIt forms and its for characteristic superiority and inferiority parameter, such as element than column, material space structure, synthetic environment parameter；A0、A1、
A2......AnFor the corresponding weight of characteristic superiority and inferiority parameter；According to characterisitic function F and original material gene parameter, structure, synthesis ring
The correlation analysis in border, analysis data source store the experimental and theoretical computation data of lot of materials in database；Set phase
Closing property threshold value, relevance function are greater than specific threshold, are just chosen for the affecting parameters of characterisitic function, pick out material synthesis processes
In and meet following functional relation: F=A0X0+A1X1+A2X2+......+AnXn, it is assumed that the element group in characteristic and synthesis process
It is related at the parameter of, material structure and synthetic environment.
Preferably, high throughput is calculated, by screening to really calculating resulting characterisitic function F (c), by characteristic letter
Number outstanding structure and calculated result are stored back into process S00, as the new data source of big data analysis, Cycle Screening F
(c)。
The invention has the following advantages:
The present invention passes through the skills such as structure, synthetic environment parameter required for the genetic characteristics and Genetic Performance that determine material
Art, and magnanimity candidate material structure is generated according to determining material genetic characteristics, after completing high-throughput calculate, by the way that characteristic is arranged
Function F threshold value, screens outstanding new material structure, predicts its property and synthetic environment parameter, and new material gene is facilitated to crack
And according to new material gene pairs new material characteristic and function prediction.
Certainly, it implements any of the products of the present invention and does not necessarily require achieving all the advantages described above at the same time.
Detailed description of the invention
In order to illustrate the technical solution of the embodiments of the present invention more clearly, will be described below to embodiment required
Attached drawing is briefly described, it should be apparent that, drawings in the following description are only some embodiments of the invention, for ability
For the those of ordinary skill of domain, without creative efforts, it can also be obtained according to these attached drawings other attached
Figure.
Fig. 1 is initial interface of the invention；
Fig. 2 is the query result figure shown after attached drawing 1 selects；
Fig. 3 is the 3D view that the Visualization Model of material gene data in the present invention is shown；
Fig. 4 is the table that the Visualization Model of material gene data in the present invention is shown；
Fig. 5 and Fig. 6 is that the Visualization Model of material gene data in the present invention shows curve graph；
Fig. 7 is high-throughput material gene calculation flow chart in the present invention；
Fig. 8 is the flow chart of a kind of new material genetic decoding of the present invention and new material structure and function prediction method.
Specific embodiment
Following will be combined with the drawings in the embodiments of the present invention, and technical solution in the embodiment of the present invention carries out clear, complete
Site preparation description, it is clear that described embodiments are only a part of the embodiments of the present invention, instead of all the embodiments.It is based on
Embodiment in the present invention, it is obtained by those of ordinary skill in the art without making creative efforts all other
Embodiment shall fall within the protection scope of the present invention.
It please refers to shown in Fig. 8, the present invention is a kind of new material genetic decoding and new material structure and function prediction side
Method includes the following steps:
S00: storage and visualization to the gene expression characteristics parameter of all elements or group；
Wherein, the storage of the characteristic parameter of the element or group include chemical element parameter storage, material parameter storage,
Synthetic environment parameter is stored to new material database；
The element parameter includes element numbers, symbol, atomic weight, outer-shell electron number, usual valences, chemical property；
The material parameter includes the special nature of element or group；The synthetic environment parameters of temperature, pressure, vacuum degree and truncation
Energy, unit nuclear energy, potential-energy function, pseudo potential choose number；It is the characteristic and group of the element that these parameters are corresponding
Different material properties may be gone out by these element information different manifestations later at new material；
The visualization has the gene parameter of element or group as that can differentiate identification for human eye including the use of computer
Visualization view model；
S01: carrying out big data excavation to new material database, special to having by the setting to material property function F
The new material composition of different property, structure, environmental parameter are analyzed, and determine parameters to the weight of material property function F；
S02: structure needed for pushing back to obtain material genetic characteristics entrained by element-specific and the performance of its characteristic hereditary
And environmental parameter；
S03: according to the decoding to material genetic characteristics, material property function F and materials synthesis structure, environmental parameter are determined
Relationship；High-throughput calculating script is generated, supercomputer platform is submitted to calculate；Actual characteristic function F (c) calculated result is sentenced
It is fixed, superiority and inferiority is distinguished to reach the characteristic of prediction new material and provides guidance for experiment synthesis.
Wherein, the storage of the characteristic parameter of element or group further includes as follows in S00:
Characteristic parameter data classification storage to element or group；I.e. according to different material properties, the material that will be collected into
Expect that information carries out classification storage；Both experimental data is stored, the gross data of calculating is also stored；Including lattice constant, space
Group number, energy gap, Curie temperature, superconduction conversion temperature, experiment need to add important synthetic environment parameter, such as temperature, pressure, doping
Concentration etc., theoretical calculation data should be added on the basis of the above experiment parameter cut-off energy, unit nuclear energy, potential-energy function,
Pseudo potential chooses number, and determines the parameter for being used to demarcate material property superiority and inferiority as characterisitic function F, such as Curie temperature, and energy gap is big
Small, superconducting transition temperature is also possible to think parameter of the several parameters of setting under the combination of different weights as characterisitic function
F。
Wherein, the material property function F specifically: F=A0X0+A1X1+A2X2+......+AnXn；Wherein, X0、X1、
X2......XnIt forms and its for characteristic superiority and inferiority parameter, such as element than column, material space structure, synthetic environment parameter；A0、A1、
A2......AnFor the corresponding weight of characteristic superiority and inferiority parameter；According to characterisitic function F and original material gene parameter, structure, synthesis ring
The correlation analysis in border, analysis data source store the experimental and theoretical computation data of lot of materials in database；Set phase
Closing property threshold value, relevance function are greater than specific threshold, are just chosen for the affecting parameters of characterisitic function, pick out material synthesis processes
In and meet following functional relation: F=A0X0+A1X1+A2X2+......+AnXn, it is assumed that the element group in characteristic and synthesis process
It is related at the parameter of, material structure and synthetic environment.
Wherein, high throughput is calculated, by screening to really calculating resulting characterisitic function F (c), by characterisitic function
Outstanding structure and calculated result is stored back into process S00, as the new data source of big data analysis, Cycle Screening F (c).
Please referring to Fig. 1 is the invention patent initial interface, and user can be selected certainly by the periodic table of elements of page presentation
The materials chemistry formula that oneself wants building or checks, wherein storing basic parameter in each element: element numbers, symbol, original
The storage of new material parameter may be implemented in son amount, outer-shell electron number, usual valences, system: including lattice constant, space group
Number, energy gap (if any), Curie temperature (if you need to), superconduction conversion temperature, experiment need to add important synthetic environment parameter, such as temperature
Degree, pressure, doping concentration etc., theoretical calculation data should add cut-off energy, unit atomic energy on the basis of the above experiment parameter
Amount, potential-energy function, pseudo potential choose number.
Please referring to Fig. 2 is user after the selection of attached drawing 1, and the query result of displaying, user can be by clicking some
The element of material forms, and details that are existing theoretical and testing such material can be obtained in search, can also be specific by searching for
The threshold value of parameter arranges to obtain corresponding material, is such as arranged, and the big Mr. Yu's particular value 0.5eV of energy gap can be obtained all energy gaps
Material properties greater than 0.5eV.
Attached drawing 3-6 is please referred to, is the Visualization Model displaying of material gene data, including 3D view, table, curve graph etc.
The material gene data of the substance is intuitively shown, and has been completed data during displaying by exhibition method
Treatment process.Visual material structure can be formed from reading parameter in script is calculated in attached drawing 3, it can also be by experiment
Determining material component and space group structure automatically generates visualization interface.
Referring to Fig. 7, the realization process that high-throughput material gene calculates, high-throughput material is calculated, when to material property shadow
When loud parameter is very more, the maximum value of objective function is sought directly come to form the high-throughput script that calculates be unpractical, so this
Invention uses Monte Carlo and spreads a little at random, and the method for given threshold calculates script to generate high throughput, step 1: determining material
Expect gene parameter and Genetic Performance environmental parameter array: (X0、X1、X2......Xn)；Step 2: given random value range and
Points are taken, N group random parameter array: (X is generated0、X1、X2......Xn)；Step 3: big data excavates determining characterisitic function
Relationship F=A0X0+A1X1+A2X2+......+AnXnTo determine characterisitic function value；Step 4: by the size of comparison threshold value F0 come
Determine whether for candidate high performance material, if F > F0, by this parameter combination (X0、X1、X2......Xn) it is used as candidate material
Parameter generates script, and generates the candidate material of more similar structures to the random array that generates with positive feedback, if F < F0,
Secondary structure is abandoned, and reduces this class formation with negative-feedback to the random array that generates and generates at random.
It is worth noting that, included each unit is only drawn according to function logic in the above system embodiment
Point, but be not limited to the above division, as long as corresponding functions can be realized；In addition, each functional unit is specific
Title is also only for convenience of distinguishing each other, the protection scope being not intended to restrict the invention.
In addition, those of ordinary skill in the art will appreciate that realizing all or part of the steps in the various embodiments described above method
It is that relevant hardware can be instructed to complete by program, corresponding program can store to be situated between in a computer-readable storage
In matter.
Present invention disclosed above preferred embodiment is only intended to help to illustrate the present invention.There is no detailed for preferred embodiment
All details are described, are not limited the invention to the specific embodiments described.Obviously, according to the content of this specification,
It can make many modifications and variations.These embodiments are chosen and specifically described to this specification, is in order to better explain the present invention
Principle and practical application, so that skilled artisan be enable to better understand and utilize the present invention.The present invention is only
It is limited by claims and its full scope and equivalent.
Claims (4)
1. a kind of new material genetic decoding and new material structure and function prediction method, which is characterized in that including walking as follows
It is rapid:
S00: storage and visualization to the gene expression characteristics parameter of all elements or group；
Wherein, the storage of the characteristic parameter of the element or group includes the storage of chemical element parameter, material parameter storage, synthesis
Environmental parameter is stored to new material database；
The element parameter includes element numbers, symbol, atomic weight, outer-shell electron number, usual valences, chemical property；It is described
Material parameter includes the special nature of element or group；The synthetic environment parameters of temperature, pressure, vacuum degree and truncation energy
Amount, unit nuclear energy, potential-energy function, pseudo potential choose number；
The visualization including the use of computer by the gene parameter of element or group have as human eye can differentiate identification can
Depending on changing view model；
S01: big data excavation is carried out to new material database, by the setting to material property function F to particularity
The new material composition of matter, structure, environmental parameter are analyzed, and determine parameters to the weight of material property function F；
S02: structure and ring needed for pushing back to obtain material genetic characteristics entrained by element-specific and the performance of its characteristic hereditary
Border parameter；
S03: according to the decoding to material genetic characteristics, the pass of material property function F and materials synthesis structure, environmental parameter are determined
System；High-throughput calculating script is generated, supercomputer platform is submitted to calculate；Actual characteristic function F (c) calculated result is determined, area
Point superiority and inferiority provides guidance to reach the characteristic of prediction new material and synthesize for experiment.
2. a kind of new material genetic decoding according to claim 1 and new material structure and function prediction method,
It is characterized in that, the storage of the characteristic parameter of element or group further includes as follows in S00:
Characteristic parameter data classification storage to element or group；I.e. according to different material properties, the material being collected into is believed
Breath carries out classification storage；Both experimental data is stored, the gross data of calculating is also stored.
3. a kind of new material genetic decoding according to claim 1 and new material structure and function prediction method,
It is characterized in that, the material property function F specifically: F=A0X0+A1X1+A2X2+......+AnXn；Wherein, X0、X1、
X2......XnFor characteristic superiority and inferiority parameter；A0、A1、A2......AnFor the corresponding weight of characteristic superiority and inferiority parameter.
4. a kind of new material genetic decoding according to claim 1 and new material structure and function prediction method,
It is characterized in that, high throughput is calculated, it is by screening to really calculating resulting characterisitic function F (c), characterisitic function is outstanding
Structure and calculated result be stored back into process S00, as the new data source of big data analysis, Cycle Screening F (c).
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