CN110824137B - Method and device for predicting crystallization order of silver film in low-emissivity glass on substrate - Google Patents
Method and device for predicting crystallization order of silver film in low-emissivity glass on substrate Download PDFInfo
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Abstract
The invention mainly aims to provide a method and a device for predicting the crystallization order of a silver film in low-emissivity glass on a substrate. The method comprises the following steps: respectively obtaining parameters of the optimal adsorption configuration of the silver film on the candidate substrate material and the second reference substrate material under different coverage degrees; predicting the crystallization order of the silver film on the candidate substrate material through the average adsorption energy of the silver atoms on the substrate; wherein, the average adsorption energy refers to the energy absorbed by each silver atom adsorbed in the adsorption configuration on average. The method solves the technical problem that the crystallization order of the silver film on the substrate material can be evaluated and predicted without actually manufacturing a film entity by utilizing a computer simulation technology, realizes prediction and screening of a novel substrate material, is expected to improve the research and development efficiency and greatly save the test cost, and becomes an effective auxiliary tool for research and development of a thin film coating, thereby being more practical.
Description
Technical Field
The invention belongs to the technical field of interface materials, and particularly relates to a method and a device for predicting crystallization order of a silver film in low-emissivity glass on a substrate.
Background
The low-emissivity glass is applied with a substrate-silver film interface technology, but the silver film can have good crystallization order on the substrate by selecting which material as the substrate, and the prior art does not have an effective method for pre-judging and evaluating, and various materials can only be continuously tried as the substrate in a laboratory, and then the crystallization order of the silver film layer on the substrate material is detected. The method has long screening period for the substrate material, very low efficiency and can waste a large amount of manpower, material resources and financial resources.
Quantum mechanics is one of the most important scientific discoveries in the 20 th century. The quantum chemical computation developed on the basis of quantum mechanics opens up another way for us to access the micro world. Therefore, based on the current laboratory film layer design and preparation technology, if the prediction and evaluation of the substrate-silver film interface performance can be carried out by utilizing the computer simulation technology, the prediction and screening of the novel substrate structure can be realized, and the method has very important guiding significance for the film layer experimental preparation.
Disclosure of Invention
The invention mainly aims to provide a method and a device for predicting the crystallization order of a silver film on a substrate in low-emissivity glass, and aims to solve the technical problems that the crystallization order of the silver film on the substrate can be evaluated and predicted without actually manufacturing a film entity by utilizing a computer simulation technology, so that the prediction and the screening of a novel substrate material are realized; the method has important guiding significance for the design and experiment of the film layer, is expected to improve the research and development efficiency and greatly save the test cost, and becomes an effective auxiliary tool for the research and development of the film coating, thereby being more practical.
The purpose of the invention and the technical problem to be solved are realized by adopting the following technical scheme. The invention provides a method for predicting the crystallization order of a silver film in low-emissivity glass on a substrate, which comprises the following steps:
respectively obtaining parameters of the optimal adsorption configuration of the silver film on the candidate substrate material and the second reference substrate material under different coverage degrees;
predicting the crystallization order of the silver film on the candidate substrate material through the average adsorption energy of the silver atoms on the substrate;
wherein, the average adsorption energy refers to the energy absorbed by each silver atom adsorbed in the adsorption configuration on average.
The object of the present invention and the technical problems solved thereby can be further achieved by the following technical measures.
Preferably, the method for obtaining the parameters of the optimal adsorption configuration comprises the following steps:
respectively constructing surface models of a candidate substrate material and a second reference substrate material;
respectively obtaining the optimal adsorption configuration of the silver atoms of the substrate material under different coverage degrees;
and respectively obtaining the parameters of the optimal adsorption configuration of the silver atoms.
Preferably, the step of predicting the crystalline order of the silver film on the candidate substrate material is as follows:
calculating first average adsorption energy and second average adsorption energy under different coverage degrees; the average adsorption energy is calculated by the formula: ebonding＝(Etot-Esurf-nxmu)/n, wherein EbondingRepresents the average adsorption energy in eV; etotTotal energy in eV representing the optimum adsorption configuration; esurfRepresents the total energy of the substrate material without adsorbed silver atoms, in eV; μ represents the energy of an isolated silver atom in eV; n represents the number of adsorbed silver atoms in the optimal adsorption configuration under different coverage degrees, and the values are 1, 2, 3 and 4; s represents the area of the interface in units of
Respectively calculating whether the first average adsorption energy and the second average adsorption energy integrally rise or integrally fall along with the change trend of different coverage degrees; if the first average adsorption energy and the second average adsorption energy have the same trend along with the change of different coverage degrees, the crystallization order of the silver film on the candidate substrate material is good.
Preferably, the first average adsorption energy represents an average adsorption energy of Ag on the candidate substrate material; the second average adsorption energy represents an average adsorption energy of Ag on a second reference substrate material.
Preferably, the second reference substrate material is zinc oxide.
The object of the present invention and the technical problem to be solved are also achieved by the following technical means. The invention provides a device for predicting the crystallization order of a silver film in low-emissivity glass on a substrate, which comprises:
the parameter acquisition unit is used for respectively acquiring parameters of the optimal adsorption configuration of the silver film on the candidate substrate material and the second reference substrate material under different coverage degrees;
and the second prediction unit is used for predicting the crystallization order of the silver film on the candidate substrate material through the average adsorption energy of the silver atoms on the substrate.
The object of the present invention and the technical problems solved thereby can be further achieved by the following technical measures.
Preferably, the parameter acquiring unit further includes:
a surface model construction module for constructing surface models of the candidate substrate material and the second reference substrate material;
the adsorption configuration obtaining and optimizing module is used for obtaining the optimal adsorption configuration of the silver atoms of the substrate material under different coverage degrees;
and the parameter acquisition module is used for acquiring the parameters of the optimal adsorption configuration of the silver atoms.
Preferably, the second prediction unit includes:
the second calculation module is used for calculating the first average adsorption energy and the second average adsorption energy under different coverage degrees;
the second data processing module is used for calculating whether the first average adsorption energy and the second average adsorption energy rise integrally or fall integrally along with the change trends of different coverage degrees;
and the second prediction module is used for predicting the crystallization order of the silver film on the candidate substrate material.
The object of the present invention and the technical problem to be solved are also achieved by the following technical means. The storage medium provided by the invention comprises a stored program, and when the program runs, the device on which the storage medium is positioned is controlled to execute the method.
The object of the present invention and the technical problem to be solved are also achieved by the following technical means. An electronic device according to the present invention includes a storage medium including:
one or more processors, the storage medium coupled to the processors, the processors configured to execute program instructions stored in the storage medium; the program instructions when executed perform the methods described above.
By the technical scheme, the method and the device for predicting the crystallization order of the silver film in the low-emissivity glass on the substrate have the advantages that:
1. the method and the device for predicting the crystalline order of the silver film on the substrate in the low-emissivity glass provided by the invention can evaluate and predict the crystalline order of the silver film on the substrate material without actually manufacturing a film entity by means of a density functional method and a computer simulation technology, realize the prediction and screening of a novel substrate material, greatly shorten the screening period of the substrate material, are very quick, efficient and accurate, avoid the cost of repeatedly preparing an entity film, and overcome the defects that the prior art has long screening period and very low efficiency on the substrate material and wastes a large amount of manpower, material resources and financial resources;
2. the method and the device for predicting the crystallization order of the silver film in the low-emissivity glass on the substrate introduce quantum chemical calculation into the design and prediction of the film layer, and open up another way to the microcosmic world for us; the method has important guiding significance for the design and preparation of the low-radiation glass film layer, is expected to improve the research and development efficiency and greatly save the test cost, and becomes an effective auxiliary tool for the research and development of the thin film coating.
The foregoing description is only an overview of the technical solutions of the present invention, and in order to make the technical solutions of the present invention more clearly understood and to implement them in accordance with the contents of the description, the following detailed description is given with reference to the preferred embodiments of the present invention and the accompanying drawings.
Drawings
FIG. 1 is a schematic diagram of a method for predicting the crystalline order of a silver film on a substrate in low emissivity glass;
FIG. 2 is a line graph of average adsorption energy at different coverage for one embodiment of the present invention;
FIG. 3 is a schematic diagram of a prediction device for the crystalline order of a silver film on a substrate in the low emissivity glass.
Detailed Description
To further illustrate the technical means and effects of the present invention for achieving the predetermined objects, the following detailed description will be given of the method and apparatus for predicting the crystalline order of silver film on a substrate in low emissivity glass according to the present invention with reference to the accompanying drawings and preferred embodiments.
The invention provides a method for predicting the crystallization order of a silver film in low-emissivity glass on a substrate, which comprises the following steps as shown in the attached figure 1:
respectively obtaining parameters of the optimal adsorption configuration of the silver film on the candidate substrate material and the second reference substrate material under different coverage degrees;
predicting the crystallization order of the silver film on the candidate substrate material through the average adsorption energy of the silver atoms on the substrate;
wherein, the average adsorption energy refers to the energy absorbed by each silver atom adsorbed in the adsorption configuration on average.
The structure of the candidate substrate material is the substrate of the low-emissivity glass to be evaluated.
The method for acquiring the parameters of the optimal adsorption configuration comprises the following steps: respectively constructing surface models of a candidate substrate material and a second reference substrate material; respectively obtaining the optimal adsorption configuration of the silver atoms of the substrate material under different coverage degrees; and respectively obtaining the parameters of the optimal adsorption configuration of the silver atoms.
In one embodiment of the present invention, the second reference substrate material is zinc oxide.
The construction method of the surface model comprises the following steps:
obtaining a structural primitive cell configuration file of the substrate material;
the structural primitive cell configuration file can be downloaded from a material database.
In an embodiment of the present invention, the database of the structural primitive configuration file is a Materials Project, and the web address of the database is: https:// material project.
And respectively inputting zinc oxide and candidate substrate materials into the search column, finding out the configuration file of the respective structural primitive cell and downloading the configuration file. The structural primitive cell configuration file can be a PDB file, a CIF file and the like; CIF files are preferred.
Respectively importing the downloaded zinc oxide and the structure primitive cell configuration file of the candidate substrate material into structure view software;
the structural view software can be commercially available commercial software, such as Material Studio, VESTA, VirtualNanoLab, etc.; preferably VirtualNanoLab.
Cutting the corresponding surfaces respectively; wherein, zinc oxide cuts 0001 face, and the candidate substrate material cuts the most stable low-index crystal face.
The most stable low index crystal plane varies with the type of the candidate substrate material, and it is necessary to first determine which crystal plane of the candidate substrate material is the most stable crystal plane before dicing.
In one embodiment of the present invention, for example, when nickel is selected as the substrate material, a cut surface 111 is input in the clean plane column and a 4.0 input in the Thickness column, resulting in a flat plate mold of a corresponding Thickness.
Extending the supercell through the structural view software;
the size of the expanded supercell is not less than 1X 3 or 3X 1, 2X 2 is recommended, and 1X 4 or 4X 1 such expanded supercell which expand only in a single direction is not recommended.
And constructing a vacuum layer in the z direction to obtain a corresponding surface model.
The thickness of the vacuum layer is not less than
Preference is given to
In one embodiment of the present invention, theUsing structure view software, the expansion supercell is 2 multiplied by 2, and the corresponding expansion in supercell is that U and V are both 2; and is constructed in the z direction
Set to 12 in Vacuum thickness, a corresponding surface model was obtained.
Using the same method, a surface model of Ag on the ZnO surface was constructed.
In one embodiment of the present invention, the method for obtaining the optimal adsorption configuration of silver atoms comprises:
constructing an adsorption configuration of Ag on a surface model of a substrate material through structure view software;
when the adsorption configuration is examined, the silver atoms need to be examined according to the properties of the substrate material, and the initial adsorption configuration is selected to preferentially examine the adsorption condition of a high symmetry point, including but not limited to the top position of the substrate atoms, the bridge position between the substrate atoms, the fcc vacancy and the hcp vacancy formed by the substrate atoms, and the like.
In one embodiment of the invention, taking the Ni (111) surface as an example, Ag is placed at each highly symmetrical point (the Ag occupies the top position, the bridge position, the fcc vacancy and the hcp vacancy of Ni) of the Ni surface, and an initial adsorption configuration is designed; for convenience of illustration, the first layer of Ni atoms, the second layer of Ni atoms, and the Ag atoms are respectively performed using different colors.
Using the same method, the adsorption configuration of Ag on the ZnO surface was constructed. Wherein, the most stable crystal face of ZnO is 0001 face.
Optimizing the adsorption configuration through first-principle calculation software to obtain the optimal adsorption configuration.
In one embodiment of the present invention, at least four cases of adsorption configurations at coverage of 0.25, 0.5, 0.75 and 1 were examined. The specific operation is as follows:
in a Castep module of the Material Studio software, setting Task as Geometry Optimization; functional is GGA-PBE; the Energy cutoff facility is 330eV, and the K-point set is 3X 1; the various initial adsorption configurations described above were optimized separately.
In the structure view software, the density functional method based on spin polarization is used for expanding calculation, and the calculation software VASP or Quantum-Espresso or Castep and the like can be used for realizing the method; the exchange correlation function preferably employs a generalized gradient approximation GGA-RPBE or GGA-PBE method, and the interaction between valence electrons and ionic entities is described by an all-electron projection infinitesimal wave method or a plane wave pseudopotential method.
The parameters for obtaining the optimal adsorption configuration of the silver atoms comprise: etot、EsurfMu, n and S; wherein E istotTotal energy in eV representing the optimum adsorption configuration; esurfRepresents the total energy of the substrate material without adsorbed silver atoms, in eV; μ represents the energy of an isolated silver atom in eV; n represents the number of adsorbed silver atoms in the optimal adsorption configuration under different coverage degrees, and the values are 1, 2, 3 and 4; s represents the area of the interface in units of
The parameters are obtained by the following method:
the total energy of the optimal adsorption configuration, the total energy of the substrate material when the substrate material does not adsorb the silver atoms and the energy of the isolated silver atoms are obtained through a castep module of the structure view software;
in one embodiment of the present invention, the total energy "Final energy" results in-25775.98794005 eV. The screen shots when the software calculates this parameter are as follows:
Final energy，E＝-25775.98794005eV
Final free energy(E-TS)＝-25776.26686983eV
(energies not corrected for finite basis set)
NB est.OK energy(E-0.5TS)＝-25776.12740494eV
comparing the total energy, it can be seen that Ag is most stable when occupying the fcc site on both the nickel surface and the zinc oxide surface; and then the coverage is expanded based on the most stable structure.
The area of the interface is calculated by Cell Angles, Lattice parameters and Current Cell volume given by a cast module of the structure view software.
In an embodiment of the present invention, the "Lattice parameters" are: 4.997288, 4.997288, 26.120403; the Cell Angles are as follows: alpha-90.000000, beta-90.000000, gamma-120.000000; the "Current cell volume" is as follows: 564.909951. as can be seen from the parameters of the Lattice, one of its faces is a square, and the area S of its interface can be simply obtained by dividing "Current cell volume" by c in "Lattice parameters", where S is 564.909951/26.120403. The screen shots when the software calculates this parameter are as follows:
in the above parameter obtaining process, the indexes and their value ranges used in the calculation are as follows:
plane wave cutoff energy: 300 to 600 eV;
and (3) calculating the K point selection density of the Brillouin area during primitive cell and surface model:
self-consistent field convergence accuracy: not less than 2.0 x 10-6eV/atom；
Energy convergence precision in structural optimization: not less than 2.0 x 10-5eV/atom；
Force convergence accuracy in structural optimization:
the electron occupancy is determined by Gaussian broadening, Fermi-Dirac broadening or MP method, with broadening of 0.1 eV.
The step of predicting the crystalline order of the silver film on the candidate substrate material is as follows:
calculating first average adsorption energy and second average adsorption energy under different coverage degrees;
calculation of average adsorption energyThe formula is as follows: ebonding＝(Etot-Esurf-nxmu)/n, wherein EbondingRepresents the average adsorption energy in eV; etotTotal energy in eV representing the optimum adsorption configuration; esurfRepresents the total energy of the substrate material without adsorbed silver atoms, in eV; μ represents the energy of an isolated silver atom in eV; n represents the number of adsorbed silver atoms in the optimal adsorption configuration under different coverage degrees, and the values are 1, 2, 3 and 4; s represents the area of the interface in units of
Respectively calculating whether the first average adsorption energy and the second average adsorption energy integrally rise or integrally fall along with the change trend of different coverage degrees; if the first average adsorption energy and the second average adsorption energy have the same trend along with the change of different coverage degrees, the crystallization order of the silver film on the candidate substrate material is good.
The first average adsorption energy represents the average adsorption energy of Ag on the candidate substrate material;
the second average adsorption energy represents an average adsorption energy of Ag on a second reference substrate material.
The average adsorption energy of the obtained silver atoms on the substrate is obtained by density functional calculation.
The interface layer where silver atoms adsorb to the candidate substrate material may be expressed as "Ag @ candidate substrate material"; similarly, the interfacial layer where silver atoms adsorb to the second reference substrate material is expressed as "Ag @ second reference substrate material".
When silver atoms are adsorbed on the substrate material, the average adsorption energy refers to the energy absorbed per adsorbed silver atom in the adsorption configuration on average. The average adsorption energy varies with coverage. The better the crystalline order of the silver film on the candidate substrate material, the smaller the agglomeration tendency of the silver film on the substrate material, and the better the interface performance of the substrate-silver film in the low-emissivity glass.
The silver film has good crystalline order of the silver layer on the zinc oxide substrate material, so that the zinc oxide is taken as a reference for investigating the crystalline order or agglomeration tendency of the candidate substrate material. If the average adsorption energy of a certain candidate substrate material with different coverage degrees is similar to the change trend of zinc oxide, the crystal order of the silver film on the substrate is good, and the agglomeration tendency is small.
And (4) arranging the obtained average adsorption energy data into a table for later use. The calculation and judgment of the average adsorption energy can be calculated manually or automatically by electronic equipment according to a preset program.
In one embodiment of the present invention, zinc oxide is used as the second reference substrate material (the (111) plane is the most stable low index crystal plane), and a metal structure is selected as the candidate substrate material and named as M6 (the (111) plane is the most stable low index crystal plane).
The metal structure may be an alloy in order to obtain a substrate material with desirable properties.
In one embodiment of the present invention, the metal structure is aluminum metal.
Firstly, constructing a surface model of a structure primitive cell configuration file of a candidate substrate material; then, constructing an adsorption configuration of Ag on the surface model of the candidate substrate material through structure view software; optimizing the adsorption configuration by using first-nature principle calculation software to obtain the optimal adsorption configuration; finally, obtaining the parameter E of the structure view software through a castep module of the structure view softwaretot、EsurfMu, n and S; by the formula Ebonding＝(Etot-EsurfThe average adsorption energy was calculated as-nxmu)/n.
The average adsorption energy of Ag @ M6 was examined for four cases of coverage of 0.25, 0.5, 0.75 and 1 in one embodiment of the present invention, in which M6 was aluminum, and the results are shown in FIG. 2.
Then, the average adsorption energy of Ag @ zinc oxide under different coverage degrees and the average adsorption energy of Ag @ nickel under different coverage degrees are calculated by the same method, and the result is shown in figure 2.
Comparing the obtained average adsorption energy of the energy index with the energy index of the zinc oxide, the good candidate substrate material should have the trend that the average adsorption energy changes with different coverage degrees is similar to the trend of the zinc oxide.
From the results of the average adsorption energies at different coverage degrees, as shown in fig. 2, at any coverage degree under consideration, the average adsorption energy of silver on M6 decreased with the increase of the coverage degree, and the change trend is similar to the change trend of the average adsorption energy of silver on the ZnO substrate material (the average adsorption energy of silver on the ZnO substrate material decreased with the increase of the coverage degree). The results in fig. 2 show that the crystalline order of silver on the M6 material performed well.
According to the film preparation technology in the laboratory, a metal material M6 is used as a substrate material, a silver film is plated on the substrate material, and the performance of the obtained product is detected, wherein the result shows that: the silver film has small agglomeration tendency on the M6 substrate material, and the silver layer has good crystallization order.
The experimental test result verifies that the technical scheme of the invention can predict the crystallization order of the candidate substrate material and has good accuracy.
The invention also provides a device for predicting the crystallization order of the silver film in the low-emissivity glass on the substrate, which is shown in the attached figure 3 and comprises the following components:
the parameter obtaining unit 1 is used for respectively obtaining parameters of optimal adsorption configurations of the silver film on the candidate substrate material and the second reference substrate material under different coverage degrees;
a second prediction unit 2 for predicting the crystalline order of the silver film on the candidate substrate material by the average adsorption energy of the silver atoms onto the substrate.
Preferably, the parameter obtaining unit 1 further includes:
a surface model construction module 11 for constructing surface models of the candidate substrate material and the second reference substrate material;
an adsorption configuration obtaining and optimizing module 12, configured to obtain an optimal adsorption configuration of silver atoms of the substrate material at different coverage degrees;
and the parameter acquisition module 13 is used for acquiring parameters of the optimal adsorption configuration of the silver atoms.
Preferably, the second prediction unit 3 includes:
the second calculating module 31 is configured to calculate a first average adsorption energy and a second average adsorption energy under different coverage degrees;
the second data processing module 32 is used for calculating whether the variation trend of the first average adsorption energy and the second average adsorption energy along with different coverage degrees is wholly increased or wholly decreased;
a second prediction module 33 for predicting crystalline order of the silver film on said candidate substrate material.
The invention also provides a storage medium, which comprises a stored program, and when the program runs, the device on which the storage medium is positioned is controlled to execute the method.
The invention also proposes an electronic device comprising a storage medium comprising:
one or more processors, the storage medium coupled to the processors, the processors configured to execute program instructions stored in the storage medium; the program instructions when executed perform the methods described above.
According to the technical scheme, by means of a density functional method and a computer simulation technology, the average adsorption energy of the energy index is provided for evaluating and predicting the crystallization order of the interface silver film, and the prediction and screening of the novel substrate material can be realized. The method has important guiding significance on experimental preparation of the film layer, is expected to improve the research and development efficiency and greatly save the test cost, and becomes an effective auxiliary tool for research and development of the film coating.
The features of the invention claimed and/or described in the specification may be combined, and are not limited to the combinations set forth in the claims by the recitations therein. The technical solutions obtained by combining the technical features in the claims and/or the specification also belong to the scope of the present invention.
The above description is only a preferred embodiment of the present invention, and is not intended to limit the present invention in any way, and any simple modification, equivalent change and modification made to the above embodiment according to the technical spirit of the present invention are still within the scope of the technical solution of the present invention.
Claims (7)
1. A method for predicting the crystalline order of a silver film in low-emissivity glass on a substrate, the method comprising the steps of:
respectively obtaining parameters of the optimal adsorption configuration of the silver film on the candidate substrate material and the second reference substrate material under different coverage degrees;
predicting the crystallization order of the silver film on the candidate substrate material through the average adsorption energy of the silver atoms on the substrate;
wherein, the average adsorption energy refers to the energy absorbed by each silver atom adsorbed in the adsorption configuration on average;
the step of predicting the crystalline order of the silver film on the candidate substrate material is as follows:
calculating first average adsorption energy and second average adsorption energy under different coverage degrees; the first average adsorption energy represents the average adsorption energy of Ag on the candidate substrate material; the second average adsorption energy represents the average adsorption energy of Ag on a second reference substrate material; the average adsorption energy is calculated by the formula: ebonding=(Etot-Esurf-nxmu)/n, wherein EbondingRepresents the average adsorption energy in eV; etotTotal energy in eV representing the optimum adsorption configuration; esurfRepresents the total energy of the substrate material without adsorbed silver atoms, in eV; μ represents the energy of an isolated silver atom in eV; n represents the number of adsorbed silver atoms in the optimal adsorption configuration under different coverage degrees, and the values are 1, 2, 3 and 4; s represents the area of the interface and has the unit of A2；
Respectively calculating whether the first average adsorption energy and the second average adsorption energy integrally rise or integrally fall along with the change trend of different coverage degrees; if the first average adsorption energy and the second average adsorption energy have the same trend along with the change of different coverage degrees, the crystallization order of the silver film on the candidate substrate material is good.
2. The method of claim 1,
the method for acquiring the parameters of the optimal adsorption configuration comprises the following steps:
respectively constructing surface models of a candidate substrate material and a second reference substrate material;
respectively obtaining the optimal adsorption configuration of the silver atoms of the substrate material under different coverage degrees;
and respectively obtaining the parameters of the optimal adsorption configuration of the silver atoms.
3. The method according to claim 1 or 2,
the second reference substrate material is zinc oxide.
4. A device for predicting the crystallographic order of a silver film on a substrate in a low-emissivity glass for performing the method of any one of claims 1 to 3, comprising:
the parameter acquisition unit is used for respectively acquiring parameters of the optimal adsorption configuration of the silver film on the candidate substrate material and the second reference substrate material under different coverage degrees;
a second prediction unit for predicting the crystalline order of the silver film on the candidate substrate material by the average adsorption energy of the silver atoms onto the substrate; the second prediction unit comprises:
the second calculation module is used for calculating the first average adsorption energy and the second average adsorption energy under different coverage degrees;
the second data processing module is used for calculating whether the first average adsorption energy and the second average adsorption energy rise integrally or fall integrally along with the change trends of different coverage degrees;
and the second prediction module is used for predicting the crystallization order of the silver film on the candidate substrate material.
5. The apparatus of claim 4, wherein the parameter obtaining unit further comprises:
a surface model construction module for constructing surface models of the candidate substrate material and the second reference substrate material;
the adsorption configuration obtaining and optimizing module is used for obtaining the optimal adsorption configuration of the silver atoms of the substrate material under different coverage degrees;
and the parameter acquisition module is used for acquiring the parameters of the optimal adsorption configuration of the silver atoms.
6. A storage medium including a stored program, characterized in that,
controlling a device in which the storage medium is located to perform the method of any one of claims 1 to 3 when the program is executed.
7. An electronic device comprising a storage medium, characterized in that it comprises:
one or more processors, the storage medium coupled to the processors, the processors configured to execute program instructions stored in the storage medium; the program instructions when executed perform the method of any of claims 1 to 3.
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