CN111415711A - Method and device for determining conductive corrosion-resistant coating material - Google Patents
Method and device for determining conductive corrosion-resistant coating material Download PDFInfo
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- 239000000463 material Substances 0.000 title claims abstract description 77
- 239000011248 coating agent Substances 0.000 title claims abstract description 41
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- 238000005260 corrosion Methods 0.000 title claims abstract description 37
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- 238000007747 plating Methods 0.000 claims abstract description 103
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- 229910052729 chemical element Inorganic materials 0.000 description 3
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Abstract
The invention discloses a method and a device for determining a conductive corrosion-resistant coating material, wherein the method comprises the following steps: determining a target element based on the periodic table of elements; combining the target elements into a compound, and analyzing the conductivity and stability of the compound based on a pre-established high-throughput analysis model to determine a candidate plating compound; establishing a general high-throughput calculation interface model of the candidate plating compound and the matrix, and calculating to obtain the bonding strength index of the candidate plating compound; determining a target coating material among the candidate coating compounds based on the bond strength index of the candidate coating compounds. The invention can objectively evaluate the characteristics of the coating material, and can analyze the material performance of various compounds at one time through a high-flux relevant model, thereby improving the efficiency of material calculation and performance analysis.
Description
Technical Field
The invention relates to the technical field of material engineering, in particular to a method and a device for determining a conductive corrosion-resistant coating material.
Background
Fuel cells such as Proton Exchange Membrane Fuel Cells (PEMFCs) have received much attention due to their excellent energy conversion efficiency and plot. The fuel cell metal bipolar plate is required to have good corrosion resistance and conductivity, and after the factors such as service life, manufacturing cost and the like are comprehensively considered, a plating material with excellent conductivity and corrosion resistance is required to carry out surface modification on a bipolar plate matrix.
The traditional development mode of the conductive corrosion-resistant material generally adopts trial and error methods, namely, different compound types and different chemical component proportions are continuously tried through experience guidance tests to search out the material with the most excellent performance. The traditional material development mode has low efficiency, long development period and weak test purpose, and developers may need to spend a lot of time and energy to perform experience judgment on material performance in advance, which not only requires the developers to have rich material performance knowledge reserves, but also has poor accuracy of performance judgment. Therefore, an accurate and efficient design method of the conductive and corrosion-resistant coating material is urgently needed to evaluate the conductive and corrosion-resistant performance of the target material, improve the estimation accuracy of the material performance, provide an effective tool for guiding test preparation and improve the development speed of the conductive and corrosion-resistant coating material.
Disclosure of Invention
In order to solve the problems, the invention provides a method and a device for determining a conductive corrosion-resistant coating material, which are used for improving the calculation and performance analysis efficiency of the conductive corrosion-resistant material.
In order to achieve the purpose, the invention provides the following technical scheme:
a method of determining a conductive corrosion-resistant plating material, comprising:
determining a target element based on the periodic table of elements;
combining the target elements into a compound, and analyzing the conductivity and stability of the compound based on a pre-established high-throughput analysis model to determine a candidate plating compound;
establishing a general high-throughput calculation interface model of the candidate plating compound and the matrix, and calculating to obtain the bonding strength index of the candidate plating compound;
determining a target coating material among the candidate coating compounds based on the bond strength index of the candidate coating compounds.
Optionally, the method further comprises:
carrying out standardization treatment on the target plating material;
and storing the processed target coating material into a preset database.
Optionally, the determining the target element based on the periodic table of elements includes:
calculating the resistivity of each elemental substance based on the periodic table of elements;
determining a first element group according to the resistivity of each element simple substance;
calculating the electrode potential of each elementary substance in the first element group, and determining a second element group according to the electrode potential of each elementary substance;
and calculating the surface work function of each element simple substance in the second element group, and determining the target element according to the resistivity, the electrode potential and the work function corresponding to each element simple substance in the second element group.
Optionally, the combining the target elements into a compound, and performing conductivity and stability analysis on the compound based on a pre-created high-throughput analysis model to determine a candidate plating compound includes:
combining the target elements into compounds to obtain a plurality of compounds;
analyzing the compounds based on a pre-established high-throughput analysis model to obtain a compound formation energy and a conductivity relaxation time ratio of each compound, wherein the high-throughput analysis model can realize simultaneous analysis and calculation of all compounds, the compound formation energy can represent the stability degree of the compounds, and the conductivity relaxation time ratio represents the conductivity of the compounds;
determining candidate plating compounds among said compounds based on a ratio of compound formation energy and conductivity relaxation time of each of said compounds obtained by said high-throughput analysis model.
Optionally, the establishing a general high-throughput computing interface model of the candidate plating compound and the substrate, and computing to obtain the bonding strength index of the candidate plating compound includes:
establishing a general high-throughput computing interface model of the candidate plating compound and the matrix, and computing to obtain interface dissociation energy according to the general high-throughput computing interface model, wherein the general high-throughput computing interface model represents that the interface dissociation energy corresponding to each candidate compound can be obtained through one-time computation;
analyzing to obtain density parameters of the interface according to the interface dissociation energy, wherein the density parameters comprise total density of states, wave splitting density and differential charge density;
and analyzing the density parameter to obtain the bonding strength index between the candidate plating compound and the substrate.
An electrically conductive corrosion-resistant plating material determination apparatus comprising:
an element determination unit configured to determine a target element based on the element period table;
a compound determination unit for combining the target elements into a compound, performing conductivity and stability analysis on the compound based on a high-throughput analysis model created in advance, and determining a candidate plating compound;
the calculation unit is used for establishing a general high-throughput calculation interface model of the candidate plating compound and the substrate, and calculating to obtain the bonding strength index of the candidate plating compound;
and the plating layer determining unit is used for determining a target plating layer material in the candidate plating layer compound according to the bonding strength index of the candidate plating layer compound.
Optionally, the method further comprises:
the processing unit is used for carrying out standardized processing on the target plating material;
and the storage unit is used for storing the processed target plating material into a preset database.
Optionally, the element determination unit includes:
the first calculating subunit is used for calculating the resistivity of each elemental substance based on the periodic table of elements;
the first determining subunit is used for determining a first element group according to the resistivity of each element simple substance;
the second determining subunit is used for calculating the electrode potential of each element simple substance in the first element group and determining a second element group according to the electrode potential of each element simple substance;
and the second calculating subunit is used for calculating the surface work function of each element simple substance in the second element group and determining the target element according to the resistivity, the electrode potential and the work function corresponding to each element simple substance in the second element group.
Optionally, the compound determination unit comprises:
a combination subunit for combining the target elements into compounds, resulting in a plurality of compounds;
the first analysis subunit is used for analyzing the compounds based on a pre-created high-throughput analysis model to obtain a compound formation energy and a conductivity relaxation time ratio of each compound, wherein the high-throughput analysis model can realize simultaneous analysis and calculation of all the compounds, the compound formation energy represents the stability degree of the compounds, and the conductivity relaxation time ratio represents the conductivity of the compounds;
a third determining subunit for determining candidate plating compounds among the compounds based on the compound formation energy and conductivity relaxation time ratio of each of the compounds obtained by the high-throughput analysis model.
Optionally, the computing unit comprises:
the model establishing subunit is used for establishing a general high-throughput computing interface model of the candidate plating compound and the matrix, and computing to obtain interface dissociation energy according to the general high-throughput computing interface model, wherein the general high-throughput computing interface model represents the interface dissociation energy corresponding to each candidate compound which can be obtained through one-time computation;
the second analysis subunit is used for analyzing and obtaining density parameters of the interface according to the interface dissociation energy, wherein the density parameters comprise total state density, partial wave density and differential charge density;
and the third analysis subunit is used for analyzing the density parameter to obtain a bonding strength index between the candidate plating compound and the substrate.
Compared with the prior art, the invention provides a method and a device for determining a conductive corrosion-resistant coating material, which are characterized in that target elements are determined, then conductivity and stability of compounds consisting of the target elements are analyzed based on a pre-established high-throughput analysis model, candidate coating compounds are determined, all compounds can be analyzed at one time by the high-throughput analysis model, so that the analysis efficiency is improved, meanwhile, a general high-throughput calculation interface model of the candidate coating compounds and a matrix is established, the bonding strength index of each candidate coating compound is increased, and the calculation efficiency is improved by establishing the high-throughput calculation interface model, so that the target coating material is finally obtained. The invention can objectively evaluate the characteristics of the coating material, and can analyze the material performance of various compounds at one time through a high-flux relevant model, thereby improving the efficiency of material calculation and performance analysis.
Drawings
In order to more clearly illustrate the embodiments of the present invention or the technical solutions in the prior art, the drawings used in the description of the embodiments or the prior art will be briefly described below, it is obvious that the drawings in the following description are only embodiments of the present invention, and for those skilled in the art, other drawings can be obtained according to the provided drawings without creative efforts.
FIG. 1 is a schematic flow chart of a method for determining a conductive corrosion-resistant plating material according to an embodiment of the present invention;
fig. 2 is a flowchart illustrating a method for determining a target element according to an embodiment of the present invention;
FIG. 3 is a schematic flow chart of a method for determining candidate plating compounds according to an embodiment of the present invention;
fig. 4 is a schematic structural diagram of an apparatus for determining a conductive corrosion-resistant plating material according to an embodiment of the present invention.
Detailed Description
The technical solutions in the embodiments of the present invention will be clearly and completely described below with reference to the drawings in the embodiments of the present invention, and it is obvious that the described embodiments are only a part of the embodiments of the present invention, and not all of the embodiments. All other embodiments, which can be derived by a person skilled in the art from the embodiments given herein without making any creative effort, shall fall within the protection scope of the present invention.
The terms "first" and "second," and the like in the description and claims of the present invention and the above-described drawings are used for distinguishing between different objects and not for describing a particular order. Furthermore, the terms "comprising" and "having," as well as any variations thereof, are intended to cover non-exclusive inclusions. For example, a process, method, system, article, or apparatus that comprises a list of steps or elements is not set forth for a listed step or element but may include steps or elements not listed.
The embodiment of the invention provides a method for determining a conductive corrosion-resistant plating material, and referring to fig. 1, the method can comprise the following steps:
and S11, determining the target element based on the periodic table of elements.
The bipolar plate substrate of the fuel cell needs a plating material for surface modification, and the plating material needs to have excellent conductivity and corrosion resistance in order to ensure the excellent performance of the bipolar plate substrate. And determining chemical elements with the conductivity and the corrosion resistance meeting the conditions by traversing a chemical element periodic table (an element periodic table), and determining the chemical elements as target elements.
In another embodiment of the present invention, a method for determining a target element is further included, and referring to fig. 2, the method may include:
s111, calculating the resistivity of each elemental substance based on the periodic table of elements;
s112, determining a first element group according to the resistivity of each element simple substance;
s113, calculating the electrode potential of each element simple substance in the first element group, and determining a second element group according to the electrode potential of each element simple substance;
s114, calculating the surface work function of each element simple substance in the second element group, and determining a target element according to the resistivity, the electrode potential and the work function corresponding to each element simple substance in the second element group.
Firstly, the conductivity of each element simple substance is calculated by traversing the periodic table of the elements, the conductivity is characterized by resistivity, and then a first element group can be determined by the resistivity, wherein the elements in the first element group are elements with excellent conductivity. And then determining the electrode potential of each element simple substance in the first element group, determining an element with excellent electrode potential as a second element group, calculating the surface work function of each simple substance in the second element group, and determining a target element according to the resistivity, the electrode potential and the work function corresponding to each element simple substance in the second element group. For example, the corrosion resistance of the elemental cathode is characterized by calculating the potential of the elemental cathode and combining a Poeberg diagram, and then the target element is determined by considering the conductivity and the corrosion resistance of the elemental cathode, namely the target element has relatively excellent conductivity and corrosion resistance.
It should be noted that, when traversing the periodic table of elements, some obviously irrelevant elements may be removed to reduce the screening range and improve the calculation efficiency, for example, several rare gas elements, radioactive elements that are easy to decay, etc. may be removed first. In the present embodiment, when the data index related to the elemental property of the element is calculated, the elemental property refers to a stable elemental element, and the calculated electrode potential of the elemental element is also the cathode electrode potential of the stable elemental element.
S12, combining the target elements into a compound, and analyzing the conductivity and stability of the compound based on a pre-established high-throughput analysis model to determine a candidate plating compound;
in view of the stability of the plating layer, it is necessary to form a compound by combining certain target elements, wherein the combination is determined by the presence of a compound capable of being stably present in the system of the element composition. Candidate plating compounds are then determined by analyzing and calculating the properties of each compound through a pre-established high throughput analysis model.
In another embodiment of the present invention, a method for determining candidate plating compounds, as shown in FIG. 3, comprises:
s121, combining the target elements into compounds to obtain a plurality of compounds;
s122, analyzing the compounds based on a pre-established high-throughput analysis model to obtain the ratio of the compound formation energy to the conductivity relaxation time of each compound;
the high-throughput analysis model can realize simultaneous analysis and calculation of all compounds, the formation of the compounds can represent the stability degree of the compounds, and the conductivity relaxation time ratio represents the conductivity of the compounds.
And S123, determining candidate plating compounds from the compounds based on the ratio of the compound formation energy and the conductivity relaxation time of each compound obtained by the high-throughput analysis model.
Target elements are combined into a compound with stable chemical properties, a plurality of compounds can be obtained, and the corrosion resistance of the compound is considered by using a compound Pobegraph. By writing a high-throughput first principle calculation workflow, namely a high-throughput analysis model, the correlation characteristics of each compound to be solved can be obtained through one calculation task. The formation energy of the compound is calculated and this formation energy of the compound characterizes the degree of stability of the compound. And then, calculating the thermoelectric property and the transport property of the compound to obtain a conductance relaxation time ratio, wherein the conductance relaxation time ratio represents the conductivity of the compound, and the compound with excellent performance can be obtained by screening in the compound based on the corrosion resistance, the conductivity and the stability of the compound and is used as a candidate plating compound.
Incidentally, the Pourbaix diagrama (also called Pourbaix diagram) is a potential-pH phase diagram. The high-throughput first-nature principle is a method for obtaining or calculating the first-nature principle related properties of substances rapidly and massively by writing a corresponding program, and the first-nature principle is a method for obtaining the substance related properties by approximately solving an electronic structure by using a Schrodinger equation. The purpose of writing the high-throughput first-principle calculation workflow is to calculate the performance of a compound by a mathematical method, and the high-throughput first-principle calculation workflow is more objective. Specifically, the method comprises the steps of writing a high-throughput first principle calculation workflow and calculating compound formation energy; writing a high-throughput first principle calculation workflow, calculating thermoelectric properties and transport properties of a compound by using VASP (value-added space pressure) in combination with a Boltztrap software package, and obtaining a conductivity relaxation time ratio, wherein the relaxation time represents the time required by a system to tend from an unstable stationary state to a stable stationary state.
And S13, establishing a general high-throughput calculation interface model of the candidate plating compound and the substrate, and calculating to obtain the bonding strength index of the candidate plating compound.
Specifically, the process comprises the following steps:
establishing a general high-throughput computing interface model of the candidate plating compound and the matrix, and computing to obtain interface dissociation energy according to the general high-throughput computing interface model, wherein the general high-throughput computing interface model represents that the interface dissociation energy corresponding to each candidate compound can be obtained through one-time computation;
analyzing to obtain density parameters of the interface according to the interface dissociation energy, wherein the density parameters comprise total density of states, wave splitting density and differential charge density;
and analyzing the density parameter to obtain the bonding strength index between the candidate plating compound and the substrate.
After the candidate plating compound is obtained, the candidate plating compound is determined as an initial plating material, a general high-flux calculation interface model of the initial plating material and a substrate (electrode substrate material) is established, the interface model is an interface atomic scale model, a workflow is calculated based on a high-flux first principle, interface dissociation energy is calculated, and various compound-substrate interface dissociation energies to be solved can be obtained by submitting a calculation task once. And analyzing the total density of states, the sub-wave density and the differential charge density of the interface to obtain a bonding strength index between the coating and the substrate, wherein the bonding strength index is indicative of the bonding strength of the candidate coating compound and the substrate.
It should be noted that, since there are a plurality of candidate plating compounds, a model is created for each of the candidate plating compounds, and then the bonding strength index is calculated separately.
And S14, determining a target coating material in the candidate coating compounds according to the bonding strength index of the candidate coating compounds.
Selecting a candidate plating compound with higher bonding strength with a substrate as a target plating material, then designing a transition layer based on the target plating material, namely respectively establishing an interface atomic scale model of the transition layer and the plating layer and the transition layer and the substrate, calculating interface dissociation energy through a first principle, and screening the transition layer material with relatively better geometric strength with the substrate and the plating layer.
The invention provides a method for determining a conductive corrosion-resistant coating material, which determines a candidate coating compound by determining a target element and then analyzing the conductivity and stability of a compound consisting of the target element based on a pre-established high-throughput analysis model. The invention can objectively evaluate the characteristics of the coating material, and can analyze the material performance of various compounds at one time through a high-flux relevant model, thereby improving the efficiency of material calculation and performance analysis.
The technical scheme of the invention is introduced by a method for determining a conductive corrosion-resistant coating material under an acidic environment by taking bcc (body centered cubic) iron as a substrate.
Calculating the conductivity of the elementary substance, traversing the periodic table of elements, and calculating the resistivity of all the stable elementary substances, wherein the resistivity calculation formula is as follows:
in the embodiment of the invention, a first principle is utilized to calculate the Materials Project of the database, and a script is written to directly obtain the resistivity of the elementary substance through an application program interface.
And calculating the corrosion resistance of the molecular element single molecule, traversing the periodic table of the elements, calculating the potential of the cathode electrode of the element stable single substance, and analyzing the corrosion resistance of the element single substance by combining a Prbegraph. The electrode potential of the simple substance is calculated by the nernst equation:
wherein E isΘR is a gas constant, T is a temperature, Z is an electron transfer number in an electrode reaction, F is a Faraday constant, a (R) is a first element, and a (o) is a second element.
Compiling a script to obtain a prophy diagram of the elemental elements through an application program interface of a Materials Project database, considering the conductivity and the corrosion resistance of the elemental elements based on the prophy diagram, and selecting 13 elements A-M with better comprehensive performance.
Combining the screened elements in pairs to obtain 91 compound systems expressed as XY1-91。
And (3) screening the obtained 91 compound systems, and considering the corrosion resistance of the compound systems by using the compound Pbegraph. And writing a script through an application program interface to obtain a Pribe diagram of a binary system, and analyzing the specific conditions of an immune area, a corrosion area and a stewing area on the diagram based on the Pribe diagram.
Writing a high-flux first principle calculation workflow, obtaining a binary system phase diagram and all compound formation energies in the system, and considering the stability of the compounds to obtain 56 corrosion-resistant stable compounds X 'Y'1-56. Taking 56 screened compounds as target materials, compiling a high-throughput first principle calculation workflow, calculating thermoelectric properties and transportation properties of the compounds by using VASP and Boltztrap software packages to obtain a conductivity relaxation time ratio, and obtaining a compound X 'Y' with the conductivity arranged at the front 10 positions by considering the conductivity of the compound "1-10。
σαβ(i,k)＝e2τi,kvα(i,k)vβ(i,k)
The above is a conductivity relaxation time ratio formula obtained by using the smoothed fourier difference. Firstly, acquiring Mp-ids of 56 compounds through a script, wherein the Mp-ids are numbers of each substance in a first-nature principle database, and the numbers carry first-nature principle related properties related to the substances and are stored in the database for later use; reading a file stored with 56 compounds Mp-id through a task submitting script to obtain a material structure, submitting a calculation task to a calculation center in a one-time large-batch mode through self-defined workflow carrying material information, and operating Boltztrap codes to obtain a conductivity relaxation time ratio.
Taking the 10 compounds obtained through calculation as target plating materials, establishing an atomic size model of a plating material and a bcc iron matrix material interface, compiling a first high-flux first principle calculation working flow, calculating interface dissociation energy, analyzing total state density, partial wave state density and differential charge density of the interface to obtain bonding strength between a plating layer and a matrix, and further obtaining two plating layer compounds X '″' Y 'with good bonding strength with the bcc iron matrix'1-2。
In order to evaluate the stability of the interface formed between the plating and bcc iron, the interface atomic structure and energy were studied using first principles calculations in the present example, which was essentially performed using the Vienna Ab-initio Simulation Package (VASP) software Package under the density-generalized-function-theory (DFT) framework. The Generalized Gradient Approximation (GGA) of the projected affix-plus-wave (PAW) method was chosen with a clipping energy of 520 eV. A Monhkorst-Pack special K grid point method is adopted, and a K point grid of 4 x 1 is selected.
After the atomic model of the interface is built, the calculation of the interface separation work needs to be started. The interfacial separation work is the reversible work required to separate an interface into two free surfaces to characterize the bonding strength of the interface. The interfacial separation work can be represented by the following equation:
Wsep＝(Estab1+Estab2-Eint)/A
and (3) obtaining a separation work, state density and differential charge density diagram by operating a VASP software package, analyzing the track distribution condition of electrons in interface accessory atoms by state density, analyzing the charge distribution and bonding condition at the interface by using the differential charge density diagram, and selecting to obtain a plating compound.
After the plating compound is obtained, the design of the transition layer can be carried out, the design principle of the transition layer is similar to the principle of determining the plating compound, interface atomic scale models of the transition layer and the plating layer and the transition layer and the substrate are respectively established, interface dissociation energy is calculated through a first principle, the transition layer material with relatively good bonding strength with the substrate and the plating layer is screened out, and then the transition layers M and N are obtained.
In another embodiment of the present invention, the method further comprises:
carrying out standardization treatment on the target plating material;
and storing the processed target coating material into a preset database.
The target coating materials can be classified and summarized, further analyzed and processed in a standardized way, and stored into the structured data file set in real time, so that the centralized and unified management of high-throughput calculation results is realized, and the repeated use and sharing of the calculation data are facilitated.
In another embodiment of the present invention, there is also provided a conductive corrosion-resistant plating material determination apparatus, referring to fig. 4, including:
an element determination unit 10 for determining a target element based on the periodic table of elements;
a compound determination unit 20 for combining the target elements into a compound, performing conductivity and stability analysis on the compound based on a high-throughput analysis model created in advance, and determining a candidate plating compound;
the calculation unit 30 is used for establishing a general high-throughput calculation interface model of the candidate plating compound and the substrate, and calculating to obtain the bonding strength index of the candidate plating compound;
and a plating layer determining unit 40 for determining a target plating material among the candidate plating layer compounds according to the bonding strength index of the candidate plating layer compounds.
The invention provides a conductive corrosion-resistant coating material determining device, which determines a target element through an element determining unit, then determines a candidate coating compound based on a pre-established high-throughput analysis model in a compound determining unit, establishes a general high-throughput calculation interface model with a substrate in a calculating unit, and determines a target coating material in a coating determining unit according to a bonding strength index obtained through calculation. The invention can objectively evaluate the characteristics of the coating material, and can analyze the material performance of various compounds at one time through a high-flux relevant model, thereby improving the efficiency of material calculation and performance analysis.
On the basis of the above embodiment, the apparatus further includes:
the processing unit is used for carrying out standardized processing on the target plating material;
and the storage unit is used for storing the processed target plating material into a preset database.
On the basis of the above embodiment, the element determination unit 10 includes:
the first calculating subunit is used for calculating the resistivity of each elemental substance based on the periodic table of elements;
the first determining subunit is used for determining a first element group according to the resistivity of each element simple substance;
the second determining subunit is used for calculating the electrode potential of each element simple substance in the first element group and determining a second element group according to the electrode potential of each element simple substance;
and the second calculating subunit is used for calculating the surface work function of each element simple substance in the second element group and determining the target element according to the resistivity, the electrode potential and the work function corresponding to each element simple substance in the second element group.
On the basis of the above embodiment, the compound determination unit 20 includes:
a combination subunit for combining the target elements into compounds, resulting in a plurality of compounds;
the first analysis subunit is used for analyzing the compounds based on a pre-created high-throughput analysis model to obtain a compound formation energy and a conductivity relaxation time ratio of each compound, wherein the high-throughput analysis model can realize simultaneous analysis and calculation of all the compounds, the compound formation energy represents the stability degree of the compounds, and the conductivity relaxation time ratio represents the conductivity of the compounds;
a third determining subunit for determining candidate plating compounds among the compounds based on the compound formation energy and conductivity relaxation time ratio of each of the compounds obtained by the high-throughput analysis model.
Correspondingly, the calculation unit 40 includes:
the model establishing subunit is used for establishing a general high-throughput computing interface model of the candidate plating compound and the matrix, and computing to obtain interface dissociation energy according to the general high-throughput computing interface model, wherein the general high-throughput computing interface model represents the interface dissociation energy corresponding to each candidate compound which can be obtained through one-time computation;
the second analysis subunit is used for analyzing and obtaining density parameters of the interface according to the interface dissociation energy, wherein the density parameters comprise total state density, partial wave density and differential charge density;
and the third analysis subunit is used for analyzing the density parameter to obtain a bonding strength index between the candidate plating compound and the substrate.
The embodiments in the present description are described in a progressive manner, each embodiment focuses on differences from other embodiments, and the same and similar parts among the embodiments are referred to each other. The device disclosed by the embodiment corresponds to the method disclosed by the embodiment, so that the description is simple, and the relevant points can be referred to the method part for description.
The previous description of the disclosed embodiments is provided to enable any person skilled in the art to make or use the present invention. Various modifications to these embodiments will be readily apparent to those skilled in the art, and the generic principles defined herein may be applied to other embodiments without departing from the spirit or scope of the invention. Thus, the present invention is not intended to be limited to the embodiments shown herein but is to be accorded the widest scope consistent with the principles and novel features disclosed herein.
Claims (10)
1. A method for determining a conductive corrosion-resistant plating material, comprising:
determining a target element based on the periodic table of elements;
combining the target elements into a compound, and analyzing the conductivity and stability of the compound based on a pre-established high-throughput analysis model to determine a candidate plating compound;
establishing a general high-throughput calculation interface model of the candidate plating compound and the matrix, and calculating to obtain the bonding strength index of the candidate plating compound;
determining a target coating material among the candidate coating compounds based on the bond strength index of the candidate coating compounds.
2. The method of claim 1, further comprising:
carrying out standardization treatment on the target plating material;
and storing the processed target coating material into a preset database.
3. The method of claim 1, wherein determining the target element based on the periodic table of elements comprises:
calculating the resistivity of each elemental substance based on the periodic table of elements;
determining a first element group according to the resistivity of each element simple substance;
calculating the electrode potential of each elementary substance in the first element group, and determining a second element group according to the electrode potential of each elementary substance;
and calculating the surface work function of each element simple substance in the second element group, and determining the target element according to the resistivity, the electrode potential and the work function corresponding to each element simple substance in the second element group.
4. The method of claim 1, wherein combining the target elements into a compound, conducting conductivity and stability analysis on the compound based on a pre-created high-throughput analysis model, and determining candidate plating compounds comprises:
combining the target elements into compounds to obtain a plurality of compounds;
analyzing the compounds based on a pre-established high-throughput analysis model to obtain a compound formation energy and a conductivity relaxation time ratio of each compound, wherein the high-throughput analysis model can realize simultaneous analysis and calculation of all compounds, the compound formation energy can represent the stability degree of the compounds, and the conductivity relaxation time ratio represents the conductivity of the compounds;
determining candidate plating compounds among said compounds based on a ratio of compound formation energy and conductivity relaxation time of each of said compounds obtained by said high-throughput analysis model.
5. The method of claim 1, wherein the establishing a universal high-throughput computational interface model of the candidate plating compound with the substrate to compute the bond strength index of the candidate plating compound comprises:
establishing a general high-throughput computing interface model of the candidate plating compound and the matrix, and computing to obtain interface dissociation energy according to the general high-throughput computing interface model, wherein the general high-throughput computing interface model represents that the interface dissociation energy corresponding to each candidate compound can be obtained through one-time computation;
analyzing to obtain density parameters of the interface according to the interface dissociation energy, wherein the density parameters comprise total density of states, wave splitting density and differential charge density;
and analyzing the density parameter to obtain the bonding strength index between the candidate plating compound and the substrate.
6. An electrically conductive corrosion-resistant plating material determining apparatus, comprising:
an element determination unit configured to determine a target element based on the element period table;
a compound determination unit for combining the target elements into a compound, performing conductivity and stability analysis on the compound based on a high-throughput analysis model created in advance, and determining a candidate plating compound;
the calculation unit is used for establishing a general high-throughput calculation interface model of the candidate plating compound and the substrate, and calculating to obtain the bonding strength index of the candidate plating compound;
and the plating layer determining unit is used for determining a target plating layer material in the candidate plating layer compound according to the bonding strength index of the candidate plating layer compound.
7. The apparatus of claim 6, further comprising:
the processing unit is used for carrying out standardized processing on the target plating material;
and the storage unit is used for storing the processed target plating material into a preset database.
8. The apparatus of claim 6, wherein the element determination unit comprises:
the first calculating subunit is used for calculating the resistivity of each elemental substance based on the periodic table of elements;
the first determining subunit is used for determining a first element group according to the resistivity of each element simple substance;
the second determining subunit is used for calculating the electrode potential of each element simple substance in the first element group and determining a second element group according to the electrode potential of each element simple substance;
and the second calculating subunit is used for calculating the surface work function of each element simple substance in the second element group and determining the target element according to the resistivity, the electrode potential and the work function corresponding to each element simple substance in the second element group.
9. The apparatus according to claim 6, wherein the compound determination unit comprises:
a combination subunit for combining the target elements into compounds, resulting in a plurality of compounds;
the first analysis subunit is used for analyzing the compounds based on a pre-created high-throughput analysis model to obtain a compound formation energy and a conductivity relaxation time ratio of each compound, wherein the high-throughput analysis model can realize simultaneous analysis and calculation of all the compounds, the compound formation energy represents the stability degree of the compounds, and the conductivity relaxation time ratio represents the conductivity of the compounds;
a third determining subunit for determining candidate plating compounds among the compounds based on the compound formation energy and conductivity relaxation time ratio of each of the compounds obtained by the high-throughput analysis model.
10. The apparatus of claim 6, wherein the computing unit comprises:
the model establishing subunit is used for establishing a general high-throughput computing interface model of the candidate plating compound and the matrix, and computing to obtain interface dissociation energy according to the general high-throughput computing interface model, wherein the general high-throughput computing interface model represents the interface dissociation energy corresponding to each candidate compound which can be obtained through one-time computation;
the second analysis subunit is used for analyzing and obtaining density parameters of the interface according to the interface dissociation energy, wherein the density parameters comprise total state density, partial wave density and differential charge density;
and the third analysis subunit is used for analyzing the density parameter to obtain a bonding strength index between the candidate plating compound and the substrate.
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