CN109101556A - A kind of material database - Google Patents
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- CN109101556A CN109101556A CN201810763903.3A CN201810763903A CN109101556A CN 109101556 A CN109101556 A CN 109101556A CN 201810763903 A CN201810763903 A CN 201810763903A CN 109101556 A CN109101556 A CN 109101556A
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Abstract
The present invention provides a kind of material database, and the database includes: the information of material sample, refers to the complete description to the sample of material；Source data information, refer to sample is measured or is calculated obtain without the data further analyzed；Data information is analyzed, refers to the performance data obtained after being analyzed and processed to source data.The application provides a kind of material database, conforms better to find needed for material genetic engineering, may have access to, can interact, reusable data principle, so that more systematic effectively store necessary information, and accelerates material development using material data.
Description
Technical field
The present invention relates to a kind of materials science fields, more particularly to a kind of material database.
Background technique
Material is the mankind for manufacturing article, device, component and its those of other products substance.Fuel and change
Raw material, industrial chemicals, food and drug are learned, is not generally material.Material is always associated with certain use, can
It is made of a kind of or several substance.Also, even same substance can since preparation method or processing method are different
As purposes, type and the far different material of performance.Wherein, divide from physico-chemical properties, material can be divided into metal material,
Composite material composed by inorganic non-metallic material, inorganic macromolecule material, high-molecular organic material and different kind of material.
Material genetic engineering is the novel research and development theory of material science.By from " trial-and-error method " to data-intensive Working mould
The transformation of formula realizes the design and rational of new material and technique, greatlys improve efficiency of research and development.It is mark with " data+artificial intelligence "
The data of will lead mode to be unfolded around data generation with data processing, represent the core concept and development of material genetic engineering
Direction.Wherein, material genetic engineering database is one of element, needs to include and meets FAIR and (can find, can obtain, can mutually grasp
Make, be recycling) data resource [Wilkinson M D, Dumontier M, Aalbersberg the I J, et of principle
al.The FAIR guiding principles for scientific data management and stewardship
[J] .Scientific Data, 2016,3:160018.], for social sharing." can find " refers to that data and its metadata are assigned
Global unique and lasting mark is given, data register or establish rope described by metadata abundant and in searchable source
Draw, is easy to be able to conveniently find by third party's (personnel and machine)；" can obtain " refers to that standard traffic can be used in data and its source data
Agreement is inquired and is obtained by mark；" interoperable " refer to the expression of data and its metadata using formal, available, shared and
Widely used language；" recycling " refer to data and its metadata as described by a variety of accurate and relevant feature, and it is careful
Source information be associated and meet the standard of related fields, to easily be used by different user (personnel and machine).Cause
This, it is necessary to a kind of data model of suitable material genetic engineering demand is established, must be collected during the generation of authority data
Information and the format that follows, be conducive to from now on make effective use of data.
Data, especially source data (i.e. by measure or calculate acquisition without the data further analyzed) it is recycling
Property is the important feature of material genetic engineering.By taking the X-ray diffraction spectra of a certain alloy as an example, it can be used for obtaining the crystal knot of material
Structure, it can also be used to analyze the ingredient of alloy doping, it may also be used for the parameters such as analysis crystallization degree, grain size, crystal orientation.Cause
This group of source data can be different according to respective output deeply concerned in different user's hands result.Traditional material database one
As only collect handled as source data obtained from analysis result (such as a variety of materials performance parameter), and source data itself is usually divided
It is dispersed in experimenter's hand, is not included.Meanwhile metadata associated with the data, generally also not in the column included, therefore, it is difficult to full
Sufficient FAIR principle.
The Materials of the predictive integrated morphology materialogy center (PRISM) exploitation of University of Michigan of the U.S.
Commons be in the recent period occur in the world more meet FAIR principle data platform [Puchala B, Tarcea G,
Marquis E A,et al.The materials commons:a collaboration platform and
information repository for the global materials community[J].JOM,2016,68:
2035-2044.].The data model that it is used contains the several portions of sample, technique, parameter, measured value, data file, data group
Point, wherein the letter for covering sample history (i.e. sample metadata), measuring source data and treated these three levels of data
Breath.Although the model considers the case where repeatedly being characterized to same sample and being characterized to same multiple samples,
It does not emphasize systematically to assign sample and measurement event with unique and lasting mark, does not establish sample, source data and warp yet
Handle the systematicness association between the data generated.This after affecting data analysis in material data retrieval integrality with
Establish incidence relation between material variables.
Summary of the invention
In view of the foregoing deficiencies of prior art, the purpose of the present invention is to provide a kind of material databases, for solving
Not the problem of certainly material database platform does not meet FAIR data principle in the prior art.
In order to achieve the above objects and other related objects, the present invention obtains by the following technical programs.
Present invention firstly provides a kind of material database, the database includes:
The information of material sample refers to the complete description to the sample of material；
Source data information, refer to sample is measured or is calculated obtain without the data further analyzed；
Data information is analyzed, refers to the performance data obtained after being analyzed and processed to source data.
Preferably, the sample is actual sample or virtual sample.
Actual sample is generated under given conditions by specific preparation method.
The source data of actual sample is obtained by characterization experiment.
Virtual sample is by artificially selecting or calculating generation under given conditions with specific calculation method.
The source data of virtual sample passes through calculating by specific calculation method for specific virtual sample under given conditions and obtains
?.
Preferably, the information of material actual sample includes the specification and title of material sample.
Preferably, the information of material actual sample further includes the preparation metadata of sample, such as preparation method, preparation condition
Deng.
Preferably, the information of material actual sample further includes the uniqueness and persistent identification of sample, and such as according to national standard, " science and technology is provided
Source identifies (GB/T 32843-2016) " the sample resource identification code that generates or DOI identification code etc..
Preferably, the source data information of material actual sample includes each characterization, the member of test experiments to each sample
Data, such as method, test condition.
Preferably, the source data information of material actual sample includes to each characterization of each actual sample, test experiments
Untreated data.Preferably, the source data information of material actual sample includes to each characterization of each sample, test
The uniqueness of experiment and lasting mark, the sample table such as generated according to national standard " scientific and technological resources identify (GB/T 32843-2016) "
Levy data resource identification code or DOI identification code etc..
Preferably, the information of the virtual sample of material includes the specification and title of sample.
Preferably, the information of the virtual sample of material includes generating the metadata such as calculation method and the condition of sample.
Preferably, the information of the virtual sample of material includes the unique identification of sample, and such as according to national standard, " scientific and technological resources are identified
(GB/T 32843-2016) " the sample resource identification code that generates or DOI identification code etc..
Preferably, the source data information of the virtual sample of material includes first number of each experiment with computing to each virtual sample
According to such as method and condition.
Preferably, the source data information of the virtual sample of material include each experiment with computing to each virtual sample without
The data of processing.
Preferably, the source data information of the virtual sample of material includes the uniqueness of each experiment with computing to each virtual sample
Mark, such as according to the sample characterization data resource identification code of national standard " scientific and technological resources identify (GB/T 32843-2016) " generation or
DOI identification code etc..
Preferably, the source data information of material actual sample or virtual sample includes the physical-chemical parameters and synthesis of sample
Characterization parameter.The physical-chemical parameters include chemical component, physical property, mechanical performance and processing performance.
Preferably, the analysis data information of material sample includes that analysis handles the analysis side used every time to source data information
The metadata such as method and condition.Preferably, analysis data information includes each of obtaining to after source data information every time analysis processing
The numerical value of performance data, unit, curve, figure, table, relational expression.
Preferably, analysis data information includes to each performance data obtained after source data information every time analysis processing
Unique and lasting mark, the sample characterization data such as generated according to national standard " scientific and technological resources identify (GB/T 32843-2016) "
Resource identification code or DOI identification code etc..
Preferably, material described herein includes metal material, inorganic non-metallic material, inorganic macromolecule material, has
Machine high molecular material and composite material.
The data model of material database has the database of three-decker in the application, can be identified by scientific and technological resources
And keyword in entry etc. is associated, retrieves, and can be different users and different purposes Reusabilities.
Detailed description of the invention
Fig. 1 is the hierarchical structure schematic diagram of data model in the application.
Fig. 2 is the block schematic illustration of material database in the application.
Fig. 3 is Fe-Ni-Cr combined material sample preparation schematic diagram in embodiment 1.
Fig. 4 is Fe-Ni-Cr combined material sample geological information schematic diagram in embodiment 1.
Fig. 5 is the comprehensive characterization database schematic diagram of Fe-Ni-Cr combined material sample in embodiment 1.
Fig. 6 is (CoCrCuFeNi)100-xNbx(x=0,4,8,12,16at.%) comprehensive characterization database schematic diagram.
Specific embodiment
Illustrate embodiments of the present invention below by way of specific specific example, those skilled in the art can be by this specification
Other advantages and efficacy of the present invention can be easily understood for disclosed content.The present invention can also pass through in addition different specific realities
The mode of applying is embodied or practiced, the various details in this specification can also based on different viewpoints and application, without departing from
Various modifications or alterations are carried out under spirit of the invention.
It should be clear that in the following example not specifically dated process equipment or device be all made of conventional equipment in the art or
Device.
In addition, it should also be understood that, one or more method and step mentioned in the present invention does not repel before and after the combination step
It can also be inserted into other methods step there may also be other methods step or between these explicitly mentioned steps, unless separately
It is described；It should also be understood that the combination connection relationship between one or more equipment/device mentioned in the present invention is not repelled
The two equipment/devices specifically mentioned before and after the unit equipment/device there may also be other equipment/device or at these it
Between can also be inserted into other equipment/device, unless otherwise indicated.Moreover, unless otherwise indicated, the number of various method steps is only
Identify the convenient tool of various method steps, rather than for the arrangement order of limitation various method steps or limits the enforceable model of the present invention
It encloses, relativeness is altered or modified, and without material changes in technical content, when being also considered as, the present invention is enforceable
Scope.
A kind of data model for constructing material database is provided in the embodiment of the present application, the method is by the sample of each material
The data parameters set of product forms a standardized data library；The data parameters of the sample of each material include each material
The analysis data information that samples information, the source data information of sample, source data information obtain after analysis is handled.
Embodiment 1
The present embodiment is the comprehensive characterization data of Fe-Ni-Cr combined material sample.
Combined material sample [the Xing of complete covering Fe-Ni-Cr material system ingredient is prepared using ion beam sputtering method
H,Zhao B B,Wang Y J,et al.Rapid construction of Fe-Co-Ni composition-phase
map by combinatorial materials chip approach[J].ACS Combinatorial Science,
2018,20:127-131.].It, can using the mask baffle of continuous moving because ingredient is determined by the ratio between each component film thickness
Easily to prepare the combined material chip lamination presoma of complete covering ternary component space.Sample substrate is a piece of 25x25
The quartz glass of millimeter square.As shown in figure 3, in the deposition process of film, one side constant speed of the baffle from equilateral triangle substrate
To diagonal movement, to obtain the film (film in such as Fig. 3) of the wedge shaped distribution of thickness.Then, substrate is rotated clockwise
120 °, next element deposition can be carried out.This process is repeated twice, complete ternary material body as shown in Figure 3 is just completed
It is combined material chip presoma.Three pieces precursor samples are enclosed respectively in the quartz ampoule vacuumized, are existed respectively with Muffle furnace
Heat treatment 2 hours is carried out at a temperature of 500C, 600C, 700C, it is upper for obtaining the Fe-Ni-Cr combined material sample at respective temperature
It states and assigns an independent scientific and technological resources mark per a piece of combined material chip, remember respectively in the corresponding entry of sample message library
Recording standby place, personnel, item number, chemical constituent, preparation method and preparation condition (including device model, target, film layer number
Amount, sequence, film thickness, Fe, Ni, Cr constituent element gradient direction, heat treatment parameter etc.) and sample geometric coordinate system (size,
Location reference point etc., such as Fig. 4) and other information related with sample.These information can be manually entered by operator, can also
The Preparation equipment or experiment management system being had by condition automatically generate.
X-ray diffraction characterization, X-ray fluorescence spectra characterization are carried out point by point to the above Fe-Ni-Cr combined material chip, it is micro-
Area's electrochemical Characterization studies chemical constituent, the relationship of phase composition and corrosive nature.An independent section is assigned to characterization each time
Skill resource identification records corresponding experimental period, place, personnel, experimental method, experiment respectively in source database corresponding entry
Device, experiment condition, sample scientific and technological resources mark characterize geometric coordinate information a little and initial data (the source number of instrument output
According to).Such as the setting of diffraction geometry, the ray energy (wavelength), beam spot size, sampling of X-ray diffraction characterization record test device
Position coordinates, scanning sequency, single-point acquiring time, detector, signal data etc.；Record is characterized for X-ray fluorescence spectra to visit
Survey type number, geometry setting, ray energy (wavelength), beam spot size, sample position coordinate, scanning sequency, sample distance, single-point
Acquisition time, instrument output spectrogram (source data) etc.；Electrochemical workstation model, sample position are recorded to microcell electrochemical Characterization
Coordinate, drop size, sweep speed, electrode potential curve (source data) etc..These measurement & characterizations can different time,
Point, under the conditions of carry out, the same characterization repeated will be separately recorded under different scientific and technological resources marks.
By analysis tool/software in the above sample message library and source database sample message and characterization source data into
Row analysis, or the data analyzed are further analyzed, obtain the analysis data about sample.Each data are analyzed
Assign an independent scientific and technological resources mark respectively, recorded in analytical database corresponding entry place, personnel, analysis method,
Analysis tool/software, analysis condition parameter, the sample of design, source data, analysis data and its scientific and technological resources mark of use
Code.It is phase composition, each for example, the chemical component of the point can be obtained to point based data independent analysis each on Fe-Ni-Cr chip
Structure, lattice constant of phase etc., other users another moment may use same source system data analysis sample crystallinity or
Crystallite dimension simultaneously carries out comparative study with the data in other sources；Global analysis is carried out to one group of source data on Fe-Ni-Cr chip
The analyses such as the spatial distribution of the composition phase such as component space distribution, γ-α-δ-σ, the spatial distribution of alloy corrosion resistance energy can be obtained
Data；The component space for having analyzed acquisition is distributed analyze again with phase-space distributions result and can obtain phasor.
Thus constituting has three-decker, can be closed by the keyword etc. in scientific and technological resources mark and entry
Connection, retrieval can be the database (Fig. 5) that different users recycles from different purposes.
Embodiment 2
The present embodiment is the high temperature alloy coherence reinforced phase structural stability data based on high-throughput first-principles calculations.
With each AxByCz (A, B, C refer to chemical element, and x, y, z refers to the score of each element) compound for being constructed for one
A sample, such as Co, Co3Si,Co3Al,Co3Si0.5W0.5Deng assigning an independent scientific and technological resources mark respectively.Believe in sample
Its chemical information, tectonic information, structural information etc. are recorded in breath library corresponding entry.
Gross energy, elastic constant, structural parameters etc. are calculated separately using first-principles calculations software to each sample,
Assign an independent scientific and technological resources mark respectively to calculating each time, recorded in source database corresponding entry place, personnel,
Computing resource, version number, uses the parameters such as module and design conditions, and output data caused by calculating etc. at software for calculation.
Information retrieval to being recorded in sample message library and source database, the formation energy of calculating acquisition sample, such as
Pure material forms energy=0；For AxByCz, the gross energy-z* of the gross energy-y*B of the gross energy-x*A of energy=AxByCz is formed
The gross energy of C.An independent scientific and technological resources mark is assigned to analyze every time, result forms one group about formation energy and sample
The data of ingredient or structural relation.Equally, using elastic constant source data calculated, C is calculated11-C12Numerical symbol, C11+
2C12Numerical symbol, and and C44Numerical symbol combine (C11、C12、C44Etc. the elastic constant for being calculating), by sentencing
Breaking, whether it is all positive, so that the mechanical stability (just for stabilization, it is unstable for bearing) in relation to sample is judged, for analysis every time
Assign an independent scientific and technological resources mark, result forms one group about mechanical stability and sample composition or structural relation
Data.Similarly, by comparing the lattice constant of compound and pure material, lattice match can be obtained, is assigned for analysis every time
An independent scientific and technological resources mark is given, result forms one group about lattice match and sample composition or the number of structural relation
According to.
Thus constituting has three-decker, can be closed by the keyword etc. in scientific and technological resources mark and entry
Connection, retrieval can be the database that different users recycles from different purposes.
Embodiment 3
For using the data collected from document report in the present embodiment.
Article " Microstructures and mechanical properties of Nb-alloyed
[Journal of Materials Science&Technology 34 in CoCrCuFeNi high-entropy alloys "
(2018) 365-369, DOI 10.1016/j.jmst.2017.11.007], describe 5 kinds of difference Nb content ratios
(CoCrCuFeNi)100-xNbx(x=0,4,8,12,16at.%) Crystal Structure of high-entropy alloy, microstructure observation,
The experimental datas such as Mechanics Performance Testing.
Nb content is respectively 0 by the sample message and preparation condition recorded according to article, 4,8,12,5 kinds of 16at%
The alloy of heterogeneity is taken as 5 samples, assigns an independent scientific and technological resources mark respectively, corresponds to item in sample message library
Respective chemical component information, preparation condition (melting 7 times), processing status (melting state) are recorded in mesh, and record document source
And its DOI code.The case where being heat-treated afterwards to each sample, the sample after every primary heat treatment of experience will be considered one
A new sample assigns another independent scientific and technological resources mark, before being heat-treated in the corresponding entry of sample message library except record
Sample preparation information, i.e. chemical component information, preparation condition (melting 7 times), processing status (melting state), and record document and go out
It further include newly-increased heat treatment condition except place and its DOI code.
Reported in document to above-mentioned sample carry out X-ray diffraction characterization, scanning electron microscope characterization, energy spectrum composition analysis,
Four kinds of Mechanics Performance Testing etc. tests and data.A scientific and technological resources mark is assigned to each data, it is corresponding in source database
Test method, corresponding test sample size, processing method, test condition and result picture are recorded in entry as original number
According to, and record document source and its DOI code.
In analytical database, by the data form reported in the literature in relation to energy spectrum analysis, yield strength with alloy at
The data that curve for dividing the curve of variation, Laves phase volume fraction to change with alloying component etc. is obtained through analysis store respectively, remember
Its description of contents is recorded, and respectively assigns an independent scientific and technological resources mark.
Thus constituting has three-decker, can be closed by the keyword etc. in scientific and technological resources mark and entry
Connection, retrieval can be the database (Fig. 6) that different users recycles from different purposes
The above-described embodiments merely illustrate the principles and effects of the present invention, and is not intended to limit the present invention.It is any ripe
The personage for knowing this technology all without departing from the spirit and scope of the present invention, carries out modifications and changes to above-described embodiment.Cause
This, institute is complete without departing from the spirit and technical ideas disclosed in the present invention by those of ordinary skill in the art such as
At all equivalent modifications or change, should be covered by the claims of the present invention.
Claims (10)
1. a kind of material database, which is characterized in that the database includes:
The information of material sample refers to the complete description to the sample of material；
Source data information, refer to sample is measured or is calculated obtain without the data further analyzed；
Data information is analyzed, refers to the performance data obtained after being analyzed and processed to source data.
2. material database according to claim 1, which is characterized in that including one of following feature or a variety of:
The sample is actual sample or virtual sample；
Actual sample is generated under given conditions by specific preparation method；
Virtual sample is by artificially selecting or calculating generation under given conditions with specific calculation method.
3. material database according to claim 1 or 2, which is characterized in that including one of following feature or a variety of:
The source data of actual sample is obtained by characterization experiment；
The source data of virtual sample is passed through calculating by specific calculation method for specific virtual sample under given conditions and obtained.
4. material database according to claim 1 or 2, which is characterized in that including one of following feature or a variety of:
The information of material actual sample includes the specification and title of material sample；
The information of material actual sample further includes the preparation method and preparation condition of sample；
The information of material actual sample further includes the uniqueness and persistent identification of sample.
5. material database according to claim 2, which is characterized in that including one of following feature or a variety of:
The source data information of material actual sample includes each characterization, the method for test experiments, test condition to each sample
Metadata；
The source data information of material actual sample include obtained to each characterization of each sample, in test experiments it is unprocessed
Data；
The source data information of material actual sample includes each characterization, the uniqueness of test experiments and the lasting mark to each sample
Know.
6. material database according to claim 2, which is characterized in that including one of following feature or a variety of:
The information of the virtual sample of material includes the specification and title of sample；
The information of the virtual sample of material includes generating the calculation method and condition of sample；
The information of the virtual sample of material includes the unique identification of sample.
7. material database according to claim 2, which is characterized in that including one of following feature or a variety of:
The source data information of the virtual sample of material includes the metadata of each experiment with computing to each virtual sample；
The source data information of the virtual sample of material includes the untreated data of each experiment with computing to each virtual sample；
The source data information of the virtual sample of material includes the unique identification of each experiment with computing to each virtual sample.
8. material database according to claim 1, which is characterized in that the source data information of material sample includes sample
The physical-chemical parameters and comprehensive characterization parameter.
9. material database according to claim 1, which is characterized in that including one of following feature or a variety of:
Analysis data information includes the metadata to source data information analysis processing uses every time analysis method and condition；
Analysis data information include to obtained after source data information every time analysis processing the numerical value of each performance data, unit,
Curve, figure, table, relational expression；
Analysis data information includes to the uniqueness of each performance data obtained after source data information every time analysis processing and persistently
Mark.
10. database according to claim 1, which is characterized in that the material includes metal material, inorganic non-metallic material
Material, inorganic macromolecule material, high-molecular organic material and composite material.
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| CN107430648A (en) * | 2014-11-03 | 2017-12-01 | 意锐泽私人有限公司 | System for monitoring copyrighted-material |
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| US20150120213A1 (en) * | 2012-07-09 | 2015-04-30 | Maschinenfabrik Reinhausen Gmbh | System and method for identifying and distinguishing materials, method for identifying or distinguishing materials, and measuring device for recording material properties of materials |
| CN107430648A (en) * | 2014-11-03 | 2017-12-01 | 意锐泽私人有限公司 | System for monitoring copyrighted-material |
| CN105160462A (en) * | 2015-08-17 | 2015-12-16 | 上海建工四建集团有限公司 | Reinforcement raw material information automatic integration apparatus and method for prefabricated concrete member |
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Application publication date: 20181228 |