CN110889191A - Method and device for predicting adhesion strength of silver film in low-emissivity glass on substrate - Google Patents
Method and device for predicting adhesion strength 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 adhesion strength 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 first reference substrate material under different coverage degrees; predicting the adhesion strength of the silver film on the candidate substrate material by the formation of silver atoms adsorbed on the substrate; wherein the formation energy refers to energy absorbed by adsorbed silver atoms at a unit interface in an adsorption configuration. The technical problem to be solved is to utilize computer simulation technology, can evaluate and predict the adhesive strength of the silver film on the substrate material without actually manufacturing a film entity, realize the prediction and the screening of novel substrate materials, be expected to improve the research and development efficiency and greatly save the test cost, become an effective auxiliary tool for the research and development of the thin film coating, and thus be more suitable for the practicality.
Description
Technical Field
The invention belongs to the technical field of interface materials, and particularly relates to a method and a device for predicting the adhesion strength of a silver film in low-emissivity glass on a substrate.
Background
The 'substrate-silver film' interface technology is applied to the low-emissivity glass, but the silver film can have good adhesion strength on the substrate by selecting which material as the substrate, the prior art does not have an effective method for prejudgment and evaluation, and various materials can only be continuously tried out as the substrate in a laboratory, so that the adhesion strength and the crystallization order of the silver film layer on the substrate material are detected afterwards. 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 adhesion strength of a silver film on a substrate in low-emissivity glass, and aims to solve the technical problems that the adhesion strength of the silver film on a substrate material can be evaluated and predicted without actually manufacturing a film entity by utilizing a computer simulation technology, so that the prediction and 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 adhesion strength 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 first reference substrate material under different coverage degrees;
predicting the adhesion strength of the silver film on the candidate substrate material by the formation of silver atoms adsorbed on the substrate;
wherein the formation energy refers to energy absorbed by adsorbed silver atoms at a unit interface in an adsorption configuration.
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 first 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 adhesion strength of the silver film on the candidate substrate material is as follows:
calculating first forming energy and second forming energy under different coverage degrees;
the calculation formula of the formation energy is: eforming＝(Etot-Esurfn.mu)/S, wherein EformingRepresents formation 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
The difference between the "first energy of formation" and the second energy of formation "is calculated, and the smaller the result, the better the adhesion strength of the silver film to the candidate substrate material at the corresponding coverage.
Preferably, the first forming energy is the forming energy of Ag on the candidate substrate material; the second formation energy is the formation energy of Ag on the first reference substrate material.
Preferably, the first reference substrate material is nickel.
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 adhesion strength 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 first reference substrate material under different coverage degrees;
a first prediction unit for predicting the adhesion strength of the silver film on the candidate substrate material by the formation of the silver atoms adsorbed 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 a candidate substrate material and a first 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 first prediction unit includes:
the first calculation module is used for calculating first formation energy and second formation energy under different coverage degrees;
a first data processing module for calculating a difference value of "first forming energy-second forming energy";
a first prediction module for predicting the adhesion strength 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 adhesion strength 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 adhesion strength of the silver film on the substrate in the low-emissivity glass, provided by the invention, have the advantages that by means of a density functional method and a computer simulation technology, the adhesion strength of the silver film on the substrate can be evaluated and predicted without actually manufacturing a film entity, the prediction and screening of a novel substrate material are realized, the screening period of the substrate material is greatly shortened, the method is very quick, efficient and accurate, the cost for repeatedly preparing the entity film is avoided, and the defects that the screening period of the substrate material is long, the efficiency is very low, and a large amount of manpower, material resources and financial resources are wasted in the prior art are overcome;
2. the method and the device for predicting the adhesion strength of the silver film on the substrate in the low-emissivity glass introduce quantum chemical calculation into the design and prediction of the film layer, and open up another way to the micro 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 adhesion strength of a silver film on a substrate in low-emissivity glass according to the invention;
FIG. 2 is a bar graph of formation energy at different coverage for one embodiment of the present invention;
FIG. 3 is a schematic diagram of a device for predicting the adhesion strength of a silver film on a substrate in 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 adhesion strength 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 adhesion strength of a silver film in low-emissivity glass on a substrate, which comprises the following steps as shown in figure 1:
respectively obtaining parameters of the optimal adsorption configuration of the silver film on the candidate substrate material and the first reference substrate material under different coverage degrees;
predicting the adhesion strength of the silver film on the candidate substrate material by the formation of silver atoms adsorbed on the substrate;
wherein the formation energy refers to energy absorbed by adsorbed silver atoms at a unit interface in an adsorption configuration.
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 first 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 first reference substrate material is nickel.
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 cell configuration file is MaterialsProject, and the web address of the database is:https://materialsproject.org。
inputting nickel and candidate substrate materials in a search column respectively, finding out respective structural primitive cell configuration files and downloading. 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 nickel 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, the nickel cuts 111 planes, and the candidate substrate material cuts the most stable low-index crystal plane.
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 invention, structural view software is used, 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:
comparing the total energy, it can be seen that Ag is most stable when the fcc site is occupied on the nickel surface; and then the coverage is expanded based on the most stable structure.
The area of the interface is calculated by Cell Angles, latticiceparameters 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 adhesion strength of the silver film on the candidate substrate material is as follows:
calculating first forming energy and second forming energy under different coverage degrees;
form energyThe calculation formula is as follows: eforming＝(Etot-Esurfn.mu)/S, wherein EformingRepresents formation 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
The difference between the "first energy of formation" and the second energy of formation "is calculated, and the smaller the result, the better the adhesion strength of the silver film to the candidate substrate material at the corresponding coverage.
The first forming energy is forming energy of Ag on the candidate substrate material;
the second formation energy is the formation energy of Ag on the first reference substrate material.
The formation 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 first reference substrate material is expressed as "Ag @ first reference substrate material".
When silver atoms are adsorbed on a substrate material, the formation energy refers to the energy absorbed at the unit interface in the adsorption configuration by the adsorbed silver atoms. The more negative the formation energy, the more energy released when the silver atom is adsorbed, that is, the more stable the adsorption configuration formed, the better the adhesion strength.
The silver film has good adhesion strength on a nickel substrate material, so that nickel is used as a reference for investigating the adhesion strength of a candidate substrate material. If the formation energy of a certain candidate substrate material is lower than that of nickel, it indicates that the adhesion strength of the silver film thereon is superior to that of the silver film on nickel.
And arranging the obtained formation energy data into a table for later use. The calculation and judgment of the formation energy can be calculated manually or automatically by an electronic device according to a preset program.
In one embodiment of the present invention, nickel is used as the first reference substrate material (the (0001) plane is the most stable low-index crystal plane), and a candidate substrate material is selected from a metal structure 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 Eforming＝(Etot-EsurfCalculating the formation energy of-nxmu)/S.
In one embodiment of the present invention, the formation energies of Ag @ M6 were examined for four cases of coverage of 0.25, 0.5, 0.75 and 1, in which case M6 was aluminum, and the results are shown in FIG. 2.
Then, the formation energy of Ag @ nickel at different coverage degrees and the formation energy of Ag @ ZnO at different coverage degrees were calculated by the same method, and the results are shown in FIG. 2.
Comparing the obtained energy index formation energy with that of nickel, a good candidate substrate material should have a formation energy that is similar to the nickel surface or lower than that of nickel.
From the results of the formation energy at different coverage degrees, as shown in fig. 2, the formation energy of Ag on M6 is lower than that of Ag on ZnO at any coverage degree under investigation, indicating that the adhesion strength of silver on M6 is better than that of silver on ZnO; meanwhile, the formation energy of Ag on M6 was lower than that of Ag on nickel at coverage degrees 0.5, 0.75, and 1, indicating that the adhesion strength of silver on M6 was superior to that of silver on nickel at this coverage degree; only at low coverage, e.g. 0.25, the energy of formation of Ag on M6 is slightly higher than the energy of formation of silver on nickel, but the difference is small, i.e. at low coverage of 0.25, the adhesion strength of silver on M6 is comparable to the adhesion strength of silver on nickel. The results of fig. 2 show that the adhesion strength 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 adhesion strength of the silver film on the M6 substrate material was good.
The experimental test result proves that the technical scheme of the invention can predict the adhesive strength of the candidate substrate material and has good accuracy.
The invention also provides a device for predicting the adhesion strength of the silver film in the low-emissivity glass on the substrate, as shown in the attached figure 3, which comprises:
the parameter acquisition unit 1 is used for respectively acquiring parameters of optimal adsorption configurations of the silver film on the candidate substrate material and the first reference substrate material under different coverage degrees;
a first prediction unit 2 for predicting the adhesion strength of the silver film on the candidate substrate material by the formation of the silver atoms adsorbed on 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 first 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 first prediction unit 2 includes:
the first calculation module 21 is used for calculating first forming energy and second forming energy under different coverage degrees;
a first data processing module 22 for calculating a difference value of "first forming energy-second forming energy";
a first prediction module 23 for predicting the adhesion strength 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, energy index forming energy is provided for evaluating and predicting interface adhesion strength, and prediction and screening of novel substrate materials can be achieved. 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 (10)
1. A method for predicting the adhesion strength of a silver film in low-emissivity glass on a substrate is characterized by comprising the following steps of:
respectively obtaining parameters of the optimal adsorption configuration of the silver film on the candidate substrate material and the first reference substrate material under different coverage degrees;
predicting the adhesion strength of the silver film on the candidate substrate material by the formation of silver atoms adsorbed on the substrate;
wherein the formation energy refers to energy absorbed by adsorbed silver atoms at a unit interface in an adsorption configuration.
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 first 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 step of predicting the adhesion strength of the silver film on the candidate substrate material is as follows:
calculating first forming energy and second forming energy under different coverage degrees; the calculation formula of the formation energy is: eforming＝(Etot-Esurfn.mu)/S, wherein EformingRepresents formation 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
The difference between the "first energy of formation" and the second energy of formation "is calculated, and the smaller the result, the better the adhesion strength of the silver film to the candidate substrate material at the corresponding coverage.
4. The method of claim 3,
the first forming energy is forming energy of Ag on the candidate substrate material;
the second formation energy is the formation energy of Ag on the first reference substrate material.
5. The method of claim 1, 2 or 4,
the first reference substrate material is nickel.
6. An apparatus for predicting the adhesion strength of a silver film on a substrate in a low emissivity glass, 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 first reference substrate material under different coverage degrees;
a first prediction unit for predicting the adhesion strength of the silver film on the candidate substrate material by the formation of the silver atoms adsorbed on the substrate.
7. The apparatus of claim 6, wherein the parameter obtaining unit further comprises:
a surface model construction module for constructing surface models of a candidate substrate material and a first 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.
8. The apparatus of claim 6, wherein the first prediction unit comprises:
the first calculation module is used for calculating first formation energy and second formation energy under different coverage degrees;
a first data processing module for calculating a difference value of "first forming energy-second forming energy";
a first prediction module for predicting the adhesion strength of the silver film on the candidate substrate material.
9. 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 5 when the program is executed.
10. 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 one of claims 1 to 5.
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Citations (5)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| US20120232863A1 (en) * | 2011-03-09 | 2012-09-13 | Chevron U.S.A. Inc. | Method for predicting adsorbent performance |
| CN103568441A (en) * | 2013-10-24 | 2014-02-12 | 复旦大学 | Thin film super absorber with low cost and large area and preparation method of film |
| US20150162104A1 (en) * | 2011-11-27 | 2015-06-11 | Etiam Oy | Thermal-energy producing system and method |
| CN105834447A (en) * | 2016-04-27 | 2016-08-10 | 吉林大学 | Method for revealing nano bi-metal CoNi adsorption mechanism based on density functional theory |
| US20170283927A1 (en) * | 2016-03-31 | 2017-10-05 | Universitat De Barcelona | METHOD FOR THE DETERMINATION OF THE REPRESENTATIVE HOMOTOP OF A BINARY METALLIC NANOPARTICLE (AxB1-x)N AND METHOD FOR MANUFACTURING THE CORRESPONDING NANOPARTICLE |
-
2019
- 2019-10-10 CN CN201910956736.9A patent/CN110889191B/en active Active
Patent Citations (5)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| US20120232863A1 (en) * | 2011-03-09 | 2012-09-13 | Chevron U.S.A. Inc. | Method for predicting adsorbent performance |
| US20150162104A1 (en) * | 2011-11-27 | 2015-06-11 | Etiam Oy | Thermal-energy producing system and method |
| CN103568441A (en) * | 2013-10-24 | 2014-02-12 | 复旦大学 | Thin film super absorber with low cost and large area and preparation method of film |
| US20170283927A1 (en) * | 2016-03-31 | 2017-10-05 | Universitat De Barcelona | METHOD FOR THE DETERMINATION OF THE REPRESENTATIVE HOMOTOP OF A BINARY METALLIC NANOPARTICLE (AxB1-x)N AND METHOD FOR MANUFACTURING THE CORRESPONDING NANOPARTICLE |
| CN105834447A (en) * | 2016-04-27 | 2016-08-10 | 吉林大学 | Method for revealing nano bi-metal CoNi adsorption mechanism based on density functional theory |
Non-Patent Citations (6)
| Title |
|---|
| YU-LIN HU 等: "Initial stage of Ag deposition on regular MgO(001) surface: A DFT study" * |
| 刘周 等: "Ag/SnO_2复合材料界面结合稳定性的第一性原理研究" * |
| 刘瑛 等: "氧原子在银原子簇表面吸附重构的DFT研究" * |
| 葛桂贤 等: "密度泛函理论研究(MgO)_n团簇吸附Ag原子的结构和电子性质" * |
| 辛荣生 等: "磁控溅射法镀制红外低辐射膜的研究进展" * |
| 陈文斌 等: "Ag(100)表面氧吸附的密度泛函理论和STM图像研究" * |
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| CN110889191B (en) | 2023-08-25 |
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