CN111415711A - Method and device for determining conductive corrosion-resistant coating material - Google Patents
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Abstract
本发明公开了一种导电耐腐蚀镀层材料确定方法及装置，该方法包括：基于元素周期表，确定目标元素；将所述目标元素组合成化合物，基于预先创建的高通量分析模型，对所述化合物进行导电性和稳定性分析，确定候选镀层化合物；建立所述候选镀层化合物与基体的通用高通量计算界面模型，计算得到所述候选镀层化合物的结合强度指数；依据所述候选镀层化合物的结合强度指数，在所述候选镀层化合物中确定目标镀层材料。本发明能够从客观上评价镀层材料的特性，并且通过高通量的相关模型可以一次性分析多种化合物的材料性能，提高了材料计算与性能分析的效率。
The invention discloses a method and device for determining a conductive and corrosion-resistant coating material. The method includes: determining a target element based on the periodic table of elements; combining the target element into a compound, and determining the target element based on a pre-created high-throughput analysis model. Conduct conductivity and stability analysis of the compound to determine the candidate coating compound; establish a general high-throughput computational interface model between the candidate coating compound and the substrate, and calculate the bonding strength index of the candidate coating compound; The bonding strength index of the target coating material is determined in the candidate coating compound. The invention can objectively evaluate the properties of the coating material, and can analyze the material properties of multiple compounds at one time through a high-throughput correlation model, thereby improving the efficiency of material calculation and performance analysis.
Description
技术领域technical field
本发明涉及材料工程技术领域，特别是涉及一种导电耐腐蚀镀层材料确定方法及装置。The invention relates to the technical field of material engineering, in particular to a method and a device for determining a conductive and corrosion-resistant coating material.
背景技术Background technique
由于具有优良的能量转换效率和情节性，燃料电池例如质子交换膜燃料电池(proton exchange membrane fuel cell，PEMFC)已经受到广泛关注。燃料电池金属双极板要求具有良好的耐腐蚀性能和导电性能，在综合考虑使用寿命和制造成本等因素之后，需要一种导电耐腐蚀性能优异的镀层材料对双极板基体进行表面改性。Fuel cells such as proton exchange membrane fuel cells (PEMFCs) have received extensive attention due to their excellent energy conversion efficiency and robustness. The metal bipolar plate of a fuel cell requires good corrosion resistance and electrical conductivity. After comprehensively considering factors such as service life and manufacturing cost, a coating material with excellent electrical conductivity and corrosion resistance is required to modify the surface of the bipolar plate substrate.
传统的导电耐腐蚀材料开发方式一般采用尝试和改错的方法，即通过经验指导试验，不断尝试不同的化合物种类，不同的化学成分配比，以探索出性能最为优秀的材料。这种传统的材料开发模式效率低，开发周期长，试验目的性不强，开发者可能需要花费大量时间与精力对材料性能预先进行经验判断，这不仅要求开发者具有丰富的材料性能知识储备，而且在性能判断的准确程度方面也较差。因此，急需一种准确且高效的导电耐腐蚀镀层材料的设计方法，以实现对目标材料导电及耐腐蚀性能的评估，提高材料性能预估准确性，为指导试验制备提供有效工具，提高导电耐腐蚀镀层材料开发速度。The traditional development method of conductive and corrosion-resistant materials generally adopts the method of trial and error, that is, through experience-guided experiments, constantly trying different types of compounds and different chemical composition ratios to explore materials with the best performance. This traditional material development mode has low efficiency, long development cycle, and weak test purpose. Developers may need to spend a lot of time and energy to make empirical judgments on material properties in advance, which not only requires developers to have rich material properties knowledge reserves, And it is also poor in terms of the accuracy of performance judgment. Therefore, an accurate and efficient design method of conductive and corrosion-resistant coating materials is urgently needed to realize the evaluation of the conductive and corrosion-resistant properties of target materials, improve the accuracy of material performance estimation, provide effective tools for guiding test preparation, and improve conductivity and resistance. Corrosion coating material development speed.
发明内容SUMMARY OF THE INVENTION
针对于上述问题，本发明提供一种导电耐腐蚀镀层材料确定方法及装置，实现了提高导电耐腐蚀材料的计算与性能分析效率。In view of the above problems, the present invention provides a method and device for determining a conductive and corrosion-resistant coating material, which can improve the calculation and performance analysis efficiency of the conductive and corrosion-resistant material.
为了实现上述目的，本发明提供了如下技术方案：In order to achieve the above object, the present invention provides the following technical solutions:
一种导电耐腐蚀镀层材料确定方法，包括：A method for determining a conductive and corrosion-resistant coating material, comprising:
基于元素周期表，确定目标元素；Determine the target element based on the periodic table of elements;
将所述目标元素组合成化合物，基于预先创建的高通量分析模型，对所述化合物进行导电性和稳定性分析，确定候选镀层化合物；Combining the target elements into compounds, conducting conductivity and stability analysis on the compounds based on a pre-created high-throughput analysis model, and determining candidate coating compounds;
建立所述候选镀层化合物与基体的通用高通量计算界面模型，计算得到所述候选镀层化合物的结合强度指数；establishing a general high-throughput computational interface model between the candidate coating compound and the substrate, and calculating the bonding strength index of the candidate coating compound;
依据所述候选镀层化合物的结合强度指数，在所述候选镀层化合物中确定目标镀层材料。A target coating material is determined in the candidate coating compounds according to the bonding strength index of the candidate coating compounds.
可选地，还包括：Optionally, also include:
对所述目标镀层材料进行规范化处理；standardizing the target coating material;
将处理后的目标镀层材料存储至预设数据库。Store the processed target coating material in the preset database.
可选地，所述基于元素周期表，确定目标元素，包括：Optionally, the target element is determined based on the periodic table of elements, including:
基于元素周期表，计算得到各个元素单质的电阻率；Based on the periodic table of elements, the resistivity of each element element is calculated;
依据所述各个元素单质的电阻率，确定第一元素组；Determine the first element group according to the resistivity of each element element;
计算所述第一元素组中的各个元素单质的电极电势，并依据所述各个元素单质的电极电势，确定第二元素组；Calculate the electrode potential of each element in the first element group, and determine the second element group according to the electrode potential of each element;
计算所述第二元素组中的各个元素单质的表面功函数，并依据与第二元素组中各个元素单质对应的电阻率、电极电势和功函数，确定目标元素。Calculate the surface work function of each element in the second element group, and determine the target element according to the resistivity, electrode potential and work function corresponding to each element in the second element group.
可选地，所述将所述目标元素组合成化合物，基于预先创建的高通量分析模型，对所述化合物进行导电性和稳定性分析，确定候选镀层化合物，包括：Optionally, by combining the target elements into a compound, conduct conductivity and stability analysis on the compound based on a pre-created high-throughput analysis model to determine candidate coating compounds, including:
将所述目标元素组合成化合物，得到若干种化合物；Combining the target elements into compounds to obtain several compounds;
基于预先创建的高通量分析模型，对所述化合物进行分析，获得各个所述化合物的化合物形成能和电导率弛豫时间比值，其中，所述高通量分析模型能够实现对所有化合物的同时分析计算，所述化合物形成能表征所述化合物稳定性程度，所述电导率弛豫时间比值表征所述化合物的导电性能；Based on a pre-created high-throughput analysis model, the compounds are analyzed to obtain the ratio of compound formation energy and conductivity relaxation time for each of the compounds, wherein the high-throughput analysis model can achieve simultaneous analysis of all the compounds According to analysis and calculation, the compound formation can characterize the stability of the compound, and the conductivity relaxation time ratio characterizes the electrical conductivity of the compound;
基于所述高通量分析模型获得的各个所述化合物的化合物形成能和电导率弛豫时间比值，在所述化合物中确定候选镀层化合物。Based on the ratio of compound formation energy and conductivity relaxation time for each of the compounds obtained by the high-throughput analytical model, candidate plating compounds are determined among the compounds.
可选地，所述建立所述候选镀层化合物与基体的通用高通量计算界面模型，计算得到所述候选镀层化合物的结合强度指数，包括：Optionally, the establishment of a general high-throughput calculation interface model between the candidate coating compound and the substrate, and the calculation to obtain the bonding strength index of the candidate coating compound, including:
建立所述候选镀层化合物与基体的通用高通量计算界面模型，并依据所述通用高通量计算界面模型计算得到界面解离能，其中，所述通用高通量计算界面模型表征能够一次计算获得各个候选化合物对应的界面解离能；establishing a general high-throughput computational interface model between the candidate coating compound and the substrate, and calculating the interface dissociation energy according to the general high-throughput computational interface model, wherein the general high-throughput computational interface model can be characterized by one calculation Obtain the interface dissociation energy corresponding to each candidate compound;
根据所述界面解离能，分析得到界面的密度参数，其中，所述密度参数包括总态密度、分波密度和差分电荷密度；According to the interface dissociation energy, the density parameter of the interface is obtained by analysis, wherein the density parameter includes the total density of states, the partial wave density and the differential charge density;
对所述密度参数进行分析，获得所述候选镀层化合物与基体之间的结合强度指数。The density parameter is analyzed to obtain a bond strength index between the candidate coating compound and the substrate.
一种导电耐腐蚀镀层材料确定装置，包括：A device for determining a conductive and corrosion-resistant coating material, comprising:
元素确定单元，用于基于元素周期表，确定目标元素；an element determination unit for determining a target element based on the periodic table of elements;
化合物确定单元，用于将所述目标元素组合成化合物，基于预先创建的高通量分析模型，对所述化合物进行导电性和稳定性分析，确定候选镀层化合物；a compound determination unit, configured to combine the target elements into a compound, conduct conductivity and stability analysis on the compound based on a pre-created high-throughput analysis model, and determine a candidate coating compound;
计算单元，用于建立所述候选镀层化合物与基体的通用高通量计算界面模型，计算得到所述候选镀层化合物的结合强度指数；a calculation unit for establishing a general high-throughput calculation interface model between the candidate coating compound and the substrate, and calculating the bonding strength index of the candidate coating compound;
镀层确定单元，用于依据所述候选镀层化合物的结合强度指数，在所述候选镀层化合物中确定目标镀层材料。A coating determination unit, configured to determine a target coating material in the candidate coating compound according to the bonding strength index of the candidate coating compound.
可选地，还包括：Optionally, also include:
处理单元，用于对所述目标镀层材料进行规范化处理；a processing unit, configured to perform standardized processing on the target coating material;
存储单元，用于将处理后的目标镀层材料存储至预设数据库。The storage unit is used for storing the processed target coating material in the preset database.
可选地，所述元素确定单元包括：Optionally, the element determination unit includes:
第一计算子单元，用于基于元素周期表，计算得到各个元素单质的电阻率；The first calculation subunit is used to calculate the resistivity of each element element based on the periodic table of elements;
第一确定子单元，用于依据所述各个元素单质的电阻率，确定第一元素组；a first determination subunit, configured to determine the first element group according to the resistivity of each element element;
第二确定子单元，用于计算所述第一元素组中的各个元素单质的电极电势，并依据所述各个元素单质的电极电势，确定第二元素组；a second determination subunit, configured to calculate the electrode potential of each element in the first element group, and determine a second element group according to the electrode potential of each element;
第二计算子单元，用于计算所述第二元素组中的各个元素单质的表面功函数，并依据与第二元素组中各个元素单质对应的电阻率、电极电势和功函数，确定目标元素。The second calculation subunit is used to calculate the surface work function of each element in the second element group, and determine the target element according to the resistivity, electrode potential and work function corresponding to each element in the second element group .
可选地，所述化合物确定单元包括：Optionally, the compound determination unit includes:
组合子单元，用于将所述目标元素组合成化合物，得到若干种化合物；Combining subunits for combining the target elements into compounds to obtain several compounds;
第一分析子单元，用于基于预先创建的高通量分析模型，对所述化合物进行分析，获得各个所述化合物的化合物形成能和电导率弛豫时间比值，其中，所述高通量分析模型能够实现对所有化合物的同时分析计算，所述化合物形成能表征所述化合物稳定性程度，所述电导率弛豫时间比值表征所述化合物的导电性能；a first analysis subunit, configured to analyze the compound based on a pre-created high-throughput analysis model, and obtain the compound formation energy and conductivity relaxation time ratio of each of the compounds, wherein the high-throughput analysis The model can realize the simultaneous analysis and calculation of all compounds, the compound formation can characterize the stability of the compound, and the conductivity relaxation time ratio characterizes the electrical conductivity of the compound;
第三确定子单元，用于基于所述高通量分析模型获得的各个所述化合物的化合物形成能和电导率弛豫时间比值，在所述化合物中确定候选镀层化合物。The third determination subunit is used for determining candidate coating compounds among the compounds based on the ratio of compound formation energy and conductivity relaxation time of each of the compounds obtained by the high-throughput analysis model.
可选地，所述计算单元包括：Optionally, the computing unit includes:
模型建立子单元，用于建立所述候选镀层化合物与基体的通用高通量计算界面模型，并依据所述通用高通量计算界面模型计算得到界面解离能，其中，所述通用高通量计算界面模型表征能够一次计算获得各个候选化合物对应的界面解离能；A model establishment subunit, used for establishing a general high-throughput computational interface model between the candidate coating compound and the substrate, and calculating the interface dissociation energy according to the general high-throughput computational interface model, wherein the general high-throughput computational interface model Computational interface model characterization can obtain the interface dissociation energy corresponding to each candidate compound in one calculation;
第二分析子单元，用于根据所述界面解离能，分析得到界面的密度参数，其中，所述密度参数包括总态密度、分波密度和差分电荷密度；The second analysis subunit is configured to analyze and obtain the density parameter of the interface according to the interface dissociation energy, wherein the density parameter includes the total density of states, the partial wave density and the differential charge density;
第三分析子单元，用于对所述密度参数进行分析，获得所述候选镀层化合物与基体之间的结合强度指数。The third analysis subunit is used for analyzing the density parameter to obtain the bonding strength index between the candidate coating compound and the substrate.
相较于现有技术，本发明提供了一种导电耐腐蚀镀层材料确定方法及装置，通过确定目标元素，然后基于预先创建的高通量分析模型中对目标元素组成的化合物进行导电性和稳定性分析，确定候选镀层化合物，由于该高通量分析模型可以一次性对所有化合物进行分析，提高了分析效率，同时建立候选镀层化合物与基体的通用高通量计算界面模型，各个候选镀层化合物的结合强度指数，由于建立高通量计算界面模型提高了计算效率，最终获得目标镀层材料。本发明能够从客观上评价镀层材料的特性，并且通过高通量的相关模型可以一次性分析多种化合物的材料性能，提高了材料计算与性能分析的效率。Compared with the prior art, the present invention provides a method and device for determining a conductive and corrosion-resistant coating material, by determining a target element, and then conducting conductivity and stabilization of a compound composed of the target element based on a pre-created high-throughput analysis model. The high-throughput analysis model can analyze all the compounds at one time, which improves the analysis efficiency, and establishes a general high-throughput calculation interface model between the candidate coating compounds and the substrate. Combined with the strength index, the target coating material is finally obtained due to the improved computational efficiency due to the establishment of a high-throughput computational interface model. The invention can objectively evaluate the properties of the coating material, and can analyze the material properties of multiple compounds at one time through a high-throughput correlation model, thereby improving the efficiency of material calculation and performance analysis.
附图说明Description of drawings
为了更清楚地说明本发明实施例或现有技术中的技术方案，下面将对实施例或现有技术描述中所需要使用的附图作简单地介绍，显而易见地，下面描述中的附图仅仅是本发明的实施例，对于本领域普通技术人员来讲，在不付出创造性劳动的前提下，还可以根据提供的附图获得其他的附图。In order to explain the embodiments of the present invention or the technical solutions in the prior art more clearly, the following briefly introduces the accompanying drawings that need to be used in the description of the embodiments or the prior art. Obviously, the accompanying drawings in the following description are only It is an embodiment of the present invention. For those of ordinary skill in the art, other drawings can also be obtained according to the provided drawings without creative work.
图1为本发明实施例提供的一种导电耐腐蚀镀层材料确定方法的流程示意图；1 is a schematic flowchart of a method for determining a conductive and corrosion-resistant coating material according to an embodiment of the present invention;
图2为本发明实施例提供的一种目标元素的确定方法的流程示意图；2 is a schematic flowchart of a method for determining a target element according to an embodiment of the present invention;
图3为本发明实施例提供的一种候选镀层化合物的确定方法的流程示意图；3 is a schematic flowchart of a method for determining a candidate coating compound according to an embodiment of the present invention;
图4为本发明实施例提供的一种导电耐腐蚀镀层材料确定装置的结构示意图。FIG. 4 is a schematic structural diagram of a device for determining a conductive and corrosion-resistant coating material according to an embodiment of the present invention.
具体实施方式Detailed ways
下面将结合本发明实施例中的附图，对本发明实施例中的技术方案进行清楚、完整地描述，显然，所描述的实施例仅仅是本发明一部分实施例，而不是全部的实施例。基于本发明中的实施例，本领域普通技术人员在没有做出创造性劳动前提下所获得的所有其他实施例，都属于本发明保护的范围。The technical solutions in the embodiments of the present invention will be clearly and completely described below with reference to the accompanying drawings in the embodiments of the present invention. Obviously, the described embodiments are only a part of the embodiments of the present invention, but not all of the embodiments. Based on the embodiments of the present invention, all other embodiments obtained by those of ordinary skill in the art without creative efforts shall fall within the protection scope of the present invention.
本发明的说明书和权利要求书及上述附图中的术语“第一”和“第二”等是用于区别不同的对象，而不是用于描述特定的顺序。此外术语“包括”和“具有”以及他们任何变形，意图在于覆盖不排他的包含。例如包含了一系列步骤或单元的过程、方法、系统、产品或设备没有设定于已列出的步骤或单元，而是可包括没有列出的步骤或单元。The terms "first" and "second" in the description and claims of the present invention and the above drawings are used to distinguish different objects, rather than to describe a specific order. Furthermore, the terms "comprising" and "having" and any variations thereof are intended to cover non-exclusive inclusion. For example, a process, method, system, product, or device that includes a series of steps or elements is not provided with the listed steps or elements, but may include unlisted steps or elements.
本发明实施例提供了一种导电耐腐蚀镀层材料确定方法，参见图1，可以包括以下步骤：An embodiment of the present invention provides a method for determining a conductive and corrosion-resistant coating material. Referring to FIG. 1 , the method may include the following steps:
S11、基于元素周期表，确定目标元素。S11. Determine the target element based on the periodic table of elements.
对于燃料电池的双极板基体需要镀层材料对其进行表面改性，为了保证双极板基体的优异性能，该镀层材料需要有优良的导电性和耐腐蚀性能。通过遍历化学元素周期表(元素周期表)确定导电性及耐腐蚀性能满足条件的化学元素，将其确定为目标元素。The bipolar plate substrate of the fuel cell needs to be surface-modified with a coating material. In order to ensure the excellent performance of the bipolar plate substrate, the coating material needs to have excellent electrical conductivity and corrosion resistance. By traversing the periodic table of chemical elements (Periodic Table of Elements), the chemical elements whose electrical conductivity and corrosion resistance meet the conditions are determined, and are determined as target elements.
在本发明的另一实施例中还包括了一种目标元素的确定方法，参见图2，可以包括：Another embodiment of the present invention also includes a method for determining a target element, referring to FIG. 2 , which may include:
S111、基于元素周期表，计算得到各个元素单质的电阻率；S111, based on the periodic table of elements, calculate the resistivity of each element element;
S112、依据所述各个元素单质的电阻率，确定第一元素组；S112, determining the first element group according to the resistivity of each element element;
S113、计算所述第一元素组中的各个元素单质的电极电势，并依据所述各个元素单质的电极电势，确定第二元素组；S113, calculating the electrode potential of each element in the first element group, and determining a second element group according to the electrode potential of each element element;
S114、计算所述第二元素组中的各个元素单质的表面功函数，并依据与第二元素组中各个元素单质对应的电阻率、电极电势和功函数，确定目标元素。S114: Calculate the surface work function of each element in the second element group, and determine the target element according to the resistivity, electrode potential and work function corresponding to each element in the second element group.
首先，通过遍历元素周期表计算各个元素单质的导电性能，该导电性能通过电阻率进行表征，进而可以通过电阻率确定第一元素组，该第一元素组中的元素是具有优良导电性能的元素。然后确定第一元素组的各个元素单质的电极电势，确定具有优良电极电势的元素作为第二元素组，在第二元素组中计算获得各个单质的表面功函数，并依据与第二元素组中各个元素单质对应的电阻率、电极电势和功函数，确定目标元素。例如，通过计算元素单质阴极电极电势并结合普贝图来表征元素单子的耐腐蚀性能，进而通过考量元素单质的导电性及耐腐蚀性能确定目标元素，即目标元素具有相对优良的导电性和耐腐蚀性。First, the electrical conductivity of each element is calculated by traversing the periodic table of elements. The electrical conductivity is characterized by resistivity, and then the first element group can be determined by resistivity. The elements in the first element group are elements with excellent electrical conductivity. . Then determine the electrode potential of each element element in the first element group, determine the element with excellent electrode potential as the second element group, calculate and obtain the surface work function of each element in the second element group, and calculate the surface work function of each element in the second element group. The resistivity, electrode potential and work function corresponding to each element element determine the target element. For example, by calculating the cathode electrode potential of the elemental element and combining the Pourbaix diagram to characterize the corrosion resistance of the elemental element, and then by considering the electrical conductivity and corrosion resistance of the elemental element to determine the target element, that is, the target element has relatively good conductivity and corrosion resistance. Corrosive.
需要说明的是，在遍历元素周期表时，也可以先剔除一些明显不相关元素来缩小筛选范围，提高计算效率，例如，可以先剔除几大稀有气体元素，易衰变的放射线元素等。在本实施例中计算元素单质性质的相关数据指标时，该元素单质指的是元素稳定单质，计算的元素单质的电极电势也是该元素稳定单质阴极电极电势。It should be noted that when traversing the periodic table of elements, some obviously irrelevant elements can also be eliminated first to narrow the screening range and improve the calculation efficiency. For example, several major rare gas elements and easily decaying radiation elements can be eliminated first. When calculating the relevant data indicators of the properties of an elemental element in this embodiment, the elemental element refers to a stable elemental element, and the calculated electrode potential of the elemental elemental element is also the cathode electrode potential of the elemental stable elemental substance.
S12、将所述目标元素组合成化合物，基于预先创建的高通量分析模型，对所述化合物进行导电性和稳定性分析，确定候选镀层化合物；S12, 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 coating compound;
考虑到镀层的稳定性，所以需要通过确定的目标元素进行组合形成化合物，其中，组合的标准就是元素组成的体系中有能够稳定存在的化合物即可。然后通过预先建立的高通量分析模型分析和计算各个化合物的性能来确定候选镀层化合物。Considering the stability of the plating layer, it is necessary to combine certain target elements to form a compound. The standard of combination is that there is a compound that can exist stably in the system composed of elements. Candidate coating compounds are then determined by analyzing and calculating the properties of individual compounds through pre-built high-throughput analytical models.
在本发明的另一实施例中还包括了一种候选镀层化合物的确定方法，参见图3，包括：Another embodiment of the present invention also includes a method for determining a candidate coating compound, see FIG. 3 , including:
S121、将所述目标元素组合成化合物，得到若干种化合物；S121, combining the target elements into compounds to obtain several compounds;
S122、基于预先创建的高通量分析模型，对所述化合物进行分析，获得各个所述化合物的化合物形成能和电导率弛豫时间比值；S122, analyzing the compound based on a pre-created high-throughput analysis model to obtain the ratio of compound formation energy and conductivity relaxation time of each of the compounds;
其中，所述高通量分析模型能够实现对所有化合物的同时分析计算，所述化合物形成能表征所述化合物稳定性程度，所述电导率弛豫时间比值表征所述化合物的导电性能。Wherein, the high-throughput analysis model can realize simultaneous analysis and calculation of all compounds, the compound formation can represent the stability of the compound, and the conductivity relaxation time ratio can represent the electrical conductivity of the compound.
S123、基于所述高通量分析模型获得的各个所述化合物的化合物形成能和电导率弛豫时间比值，在所述化合物中确定候选镀层化合物。S123 , based on the ratio of compound formation energy and conductivity relaxation time of each of the compounds obtained by the high-throughput analysis model, determine a candidate coating compound among the compounds.
将目标元素组合成化学性质稳定的化合物，可以得到若干种化合物，应用化合物普贝图考量化合物耐腐蚀性能。通过编写高通量第一性原理计算工作流即高通量分析模型，实现通过一次计算任务就能够更得到需要求解的各个化合物的相关特性。计算化合物形成能，该化合物形成能表征化合物稳定性程度。然后通过计算化合物热电性质及运输性质，得到电导弛豫时间比，该电导弛豫时间比表征化合物的导电性能，进而可以基于该化合物的耐腐蚀性能、导电性、稳定性在化合物中进行筛选得到上述性能优良的化合物作为候选镀层化合物。By combining the target elements into chemically stable compounds, several kinds of compounds can be obtained, and the Pourbaix diagram of the compounds is used to consider the corrosion resistance of the compounds. By writing a high-throughput first-principles calculation workflow, that is, a high-throughput analysis model, it is possible to obtain the relevant properties of each compound that needs to be solved in one calculation task. Compound formation energies, which characterize the degree of compound stability, are calculated. Then, by calculating the thermoelectric properties and transport properties of the compound, the conductance relaxation time ratio is obtained, and the conductance relaxation time ratio characterizes the electrical conductivity of the compound, which can then be screened based on the compound's corrosion resistance, electrical conductivity, and stability. The above-mentioned compounds with excellent properties are used as candidate coating compounds.
需要说明的，普贝图(Pourbaix diagram，也成为波拜图)是电位-PH相图。高通量第一性原理是指通过编写相应的程序快速大量地获取或者计算物质的第一性原理相关性质，第一性原理是指利用薛定谔方程近似求解电子结构，获得物质相关性质的方法。编写该高通量第一性原理计算工作流的目的就是通过数学方法计算化合物的性能，更具有客观性。具体的，包括编写高通量第一性原理计算工作流，计算化合物形成能；编写高通量第一性原理计算工作流，应用VASP结合Boltztrap软件包计算化合物热电性质及运输性质，得到电导率弛豫时间比值，其中，弛豫时间表示系统由不稳定定态趋于某稳定定态所需要的时间。It should be noted that a Pourbaix diagram (also referred to as a Bobaix diagram) is a potential-PH phase diagram. High-throughput first-principles refers to the rapid and large-scale acquisition or calculation of first-principles related properties of matter by writing corresponding programs. The purpose of writing this high-throughput first-principles calculation workflow is to mathematically calculate the properties of compounds, which is more objective. Specifically, it includes writing a high-throughput first-principles calculation workflow to calculate the formation energy of compounds; writing a high-throughput first-principles calculation workflow, using VASP combined with the Boltztrap software package to calculate the thermoelectric properties and transport properties of compounds, and obtain the electrical conductivity The relaxation time ratio, where the relaxation time represents the time it takes for the system to move from an unstable steady state to a stable steady state.
S13、建立所述候选镀层化合物与基体的通用高通量计算界面模型，计算得到所述候选镀层化合物的结合强度指数。S13 , establishing a general high-throughput calculation interface model between the candidate coating compound and the substrate, and calculating the bonding strength index of the candidate coating compound.
具体的，该过程包括：Specifically, the process includes:
建立所述候选镀层化合物与基体的通用高通量计算界面模型，并依据所述通用高通量计算界面模型计算得到界面解离能，其中，所述通用高通量计算界面模型表征能够一次计算获得各个候选化合物对应的界面解离能；establishing a general high-throughput computational interface model between the candidate coating compound and the substrate, and calculating the interface dissociation energy according to the general high-throughput computational interface model, wherein the general high-throughput computational interface model can be characterized by one calculation Obtain the interface dissociation energy corresponding to each candidate compound;
根据所述界面解离能，分析得到界面的密度参数，其中，所述密度参数包括总态密度、分波密度和差分电荷密度；According to the interface dissociation energy, the density parameter of the interface is obtained by analysis, wherein the density parameter includes the total density of states, the partial wave density and the differential charge density;
对所述密度参数进行分析，获得所述候选镀层化合物与基体之间的结合强度指数。The density parameter is analyzed to obtain a bond strength index between the candidate coating compound and the substrate.
在得到了候选镀层化合物后，将该候选镀层化合物确定为初始的镀层材料，建立初始的镀层材料与基体(电极基体材料)通用高通量计算界面模型，该界面模型为界面原子尺度模型，基于编写高通量第一原理计算工作流，计算界面解离能，实现提交一次计算任务就能够得到需要求解的各种化合物-基体界面解离能。分析界面的总态密度，分波密度及差分电荷密度，得到镀层与基体之间的结合强度指数，该结合强度指数表征候选镀层化合物与基体的结合强度。After the candidate coating compound is obtained, the candidate coating compound is determined as the initial coating material, and a general high-throughput calculation interface model between the initial coating material and the substrate (electrode substrate material) is established. The interface model is an interface atomic scale model based on Write a high-throughput first-principles calculation workflow, calculate the interface dissociation energy, and realize that various compound-matrix interface dissociation energies that need to be solved can be obtained by submitting a calculation task. The total density of states, the partial wave density and the differential charge density of the interface are analyzed to obtain the bond strength index between the coating and the substrate, which characterizes the bond strength of the candidate coating compound and the substrate.
需要说明的是，因为候选镀层化合物为多种，所以建立的模型是以每一种建立一个模型，然后分别计算得到结合强度指数。It should be noted that because there are many kinds of candidate coating compounds, the established model is to establish a model for each type, and then calculate the bonding strength index separately.
S14、依据所述候选镀层化合物的结合强度指数，在所述候选镀层化合物中确定目标镀层材料。S14. Determine a target coating material in the candidate coating compound according to the bonding strength index of the candidate coating compound.
选择与基体结合强度较高的候选镀层化合物作为目标镀层材料，然后可以基于该目标镀层材料进行过渡层设计，即分别建立过渡层与镀层、过渡层与基体的界面原子尺度模型，通过第一性原理计算界面解离能，筛选出与基体、镀层几何强度都相对较好的过渡层材料。The candidate coating compound with higher bonding strength with the substrate is selected as the target coating material, and then the transition layer design can be carried out based on the target coating material, that is, the atomic scale models of the interface between the transition layer and the coating layer, and the transition layer and the substrate are established respectively. The interfacial dissociation energy is calculated in principle, and the transition layer material with relatively good geometric strength of the substrate and the coating is screened out.
本发明提供了一种导电耐腐蚀镀层材料确定方法，通过确定目标元素，然后基于预先创建的高通量分析模型中对目标元素组成的化合物进行导电性和稳定性分析，确定候选镀层化合物，由于该高通量分析模型可以一次性对所有化合物进行分析，提高了分析效率，同时建立候选镀层化合物与基体的通用高通量计算界面模型，各个候选镀层化合物的结合强度指数，由于建立高通量计算界面模型提高了计算效率，最终获得目标镀层材料。本发明能够从客观上评价镀层材料的特性，并且通过高通量的相关模型可以一次性分析多种化合物的材料性能，提高了材料计算与性能分析的效率。The invention provides a method for determining a conductive and corrosion-resistant coating material. By determining a target element, and then conducting conductivity and stability analysis on a compound composed of the target element based on a pre-created high-throughput analysis model, the candidate coating compound is determined. The high-throughput analysis model can analyze all compounds at one time, which improves the analysis efficiency, and establishes a general high-throughput calculation interface model between the candidate coating compounds and the substrate, and the binding strength index of each candidate coating compound. The computational interface model improves the computational efficiency, and finally obtains the target coating material. The invention can objectively evaluate the properties of the coating material, and can analyze the material properties of multiple compounds at one time through a high-throughput correlation model, thereby improving the efficiency of material calculation and performance analysis.
下面以一种bcc(body centered cubic，体心立方晶格)铁为基体酸性环境下导电耐腐蚀镀层材料确定方法对本发明的技术方案进行介绍。The technical solution of the present invention will be introduced below by taking a bcc (body centered cubic, body centered cubic lattice) iron as a matrix for determining a conductive and corrosion-resistant coating material in an acidic environment.
计算分析元素单质的导电性能，遍历元素周期表，计算得到所有元素稳定单质的电阻率，电阻率的计算公式为：Calculate and analyze the electrical conductivity of elemental elements, traverse the periodic table of elements, and calculate the resistivity of all stable elements. The formula for resistivity is:
其中，I为物质阻抗，β和s分别为形状相关与空间相关因子。在本发明实施例中利用第一性原理计算数据库Materials Project，通过应用程序接口，编写脚本直接获取元素单质的电阻率。Among them, I is the material impedance, and β and s are the shape-dependent and spatial-dependent factors, respectively. In the embodiment of the present invention, the first-principles calculation database Materials Project is used, and the resistivity of the elemental substance is directly obtained by writing a script through an application program interface.
计算分子元素单子的耐腐蚀性能，遍历元素周期表，计算元素稳定单质阴极电极电势，结合普贝图分析元素单质耐腐蚀性能。通过能斯特方程计算得到单质的电极电势：Calculate the corrosion resistance of molecular element monads, traverse the periodic table of elements, calculate the cathode electrode potential of stable elemental elements, and analyze the corrosion resistance of elemental elements in combination with the Pourbaix diagram. The electrode potential of the elemental substance is calculated by the Nernst equation:
其中，EΘ为标准电极电势，R为气体常数，T为温度，Z为电极反应中电子转移数，F为法拉第常数，a(r)为第一元素，a(o)为第二元素。Among them, E Θ is the standard electrode potential, R is the gas constant, T is the temperature, Z is the electron transfer number in the electrode reaction, F is the Faraday constant, a(r) is the first element, and a(o) is the second element.
通过Materials Project数据库的应用程序接口，编写脚本获取元素单质的普贝图，基于普贝图考量元素单质的导电性及耐腐蚀性能，选出综合性能较好的13种元素A-M。Through the application program interface of the Materials Project database, a script was written to obtain the Pourbaix diagram of the elemental element. Based on the Pourbaix diagram, the electrical conductivity and corrosion resistance of the elemental element were considered, and 13 elements A-M with better comprehensive performance were selected.
将上述筛选得到的元素两两组合，得到91种化合物体系，表示为XY1-91。The elements obtained by the above screening were combined in pairs to obtain 91 compound systems, represented as XY 1-91 .
筛选得到的91种化合物体系，应用化合物普贝图考量其耐腐蚀性能。通过应用程序接口编写脚本获得二元体系的普贝图，基于该普贝图分析图上的免疫区、腐蚀区和炖化区具体情况。91 kinds of compound systems were screened, and the Pourbaix diagram was used to consider their corrosion resistance. The Pourbaix diagram of the binary system is obtained by writing a script through the application program interface, and the specific conditions of the immune area, the corrosion area and the stewing area on the diagram are analyzed based on the Pourbaix diagram.
编写高通量第一性原理计算工作流，获取二元体系相图和体系中所有化合物形成能，借以考量化合物稳定性，进而得到56种耐腐蚀的稳定化合物X’Y’1-56。将筛选得到的56种化合物作为目标材料，编写高通量第一性原理计算工作流，应用VASP结合Boltztrap软件包计算化合物热电性质及运输性质，得到电导率弛豫时间比值，借以考量化合物导电性能，得到导电性能排在前10位的化合物X”Y”1-10。Write a high-throughput first-principles calculation workflow to obtain the phase diagram of the binary system and the formation energies of all compounds in the system, so as to consider the stability of the compounds, and then obtain 56 kinds of corrosion-resistant stable compounds X'Y' 1-56 . Using the 56 compounds screened as the target materials, a high-throughput first-principles calculation workflow was written, and the thermoelectric properties and transport properties of the compounds were calculated by VASP combined with the Boltztrap software package, and the conductivity relaxation time ratio was obtained to consider the electrical conductivity of the compounds. , to obtain the compound X”Y” 1-10 whose electrical conductivity ranks among the top 10.
σαβ(i,k)＝e2τi,kvα(i,k)vβ(i,k)σ αβ (i,k)=e 2 τ i,k v α (i,k)v β (i,k)
以上是利用平滑傅立叶差值后得到的电导率弛豫时间比公式。首先通过脚本获取56种化合物的Mp-id，这是第一性原理数据库中对每一种物质的编号，该编号携带着关于该物质的第一性原理相关性质，将其存入数据库中备用；通过任务递交脚本读取存有56种化合物Mp-id的文件，获取物质结构，通过自定义工作流携带物质信息，一次性大批量地将计算任务提交至运算中心，运行Boltztrap代码，获得电导率弛豫时间比。The above is the conductivity relaxation time ratio formula obtained after smoothing the Fourier difference. First, the Mp-id of 56 compounds is obtained through script, which is the number of each substance in the first-principles database. ;Read the file containing 56 kinds of compound Mp-id through the task submission script, obtain the material structure, carry the material information through the custom workflow, submit the calculation tasks to the computing center in large batches at one time, run the Boltztrap code, and obtain the conductance rate relaxation time ratio.
将上述计算得到的10种化合物作为目标镀层材料，建立镀层材料与bcc铁基体材料界面原子尺寸模型，编写第一高通量第一性原理计算工作流，计算界面解离能，分析界面的总态密度，分波态密度及差分电荷密度，得到镀层与基体之间的结合强度，进而得到与bcc铁基体结合强度好的两种镀层化合物X”’Y”’1-2。Using the 10 compounds calculated above as the target coating materials, the atomic size model of the interface between the coating material and the bcc iron matrix material was established, the first high-throughput first-principles calculation workflow was written, the interface dissociation energy was calculated, and the total amount of the interface was analyzed. The density of states, the partial wave density of states and the differential charge density are used to obtain the bonding strength between the coating and the substrate, and then two coating compounds X"'Y"' 1-2 with good bonding strength with the bcc iron matrix are obtained.
为了评估镀层和bcc铁之间形成的界面的稳定性，在本发明实施例中使用第一性原理计算来对界面原子结构和能量进行研究，其本质是采用基于密度泛函数理论(DFT)框架下的Vienna Ab-initio Simulation Package(VASP)软件包。选择投影缀加波(PAW)方法的广义梯度近似(GGA)，截取能量为520eV。采用Monhkorst-Pack特殊K网格点方法，选取了4*4*1的k点网格。In order to evaluate the stability of the interface formed between the coating and bcc iron, first-principles calculations were used to study the interface atomic structure and energy in the embodiment of the present invention, which essentially adopts the framework based on density functional theory (DFT) The Vienna Ab-initio Simulation Package (VASP) package under . The generalized gradient approximation (GGA) of the projected added wave (PAW) method was chosen, with an intercept energy of 520 eV. Using the Monhkorst-Pack special K grid point method, a 4*4*1 k-point grid is selected.
在建立好界面的原子模型之后，需要开始计算界面分离功。界面分离功是将界面分离成两个自由表面所需的可逆功，用以表征界面的结合强度。界面分离功可由以下等式表示：After the atomic model of the interface is established, the interface separation work needs to be calculated. The interface separation work is the reversible work required to separate the interface into two free surfaces, which is used to characterize the bonding strength of the interface. The interface separation work can be expressed by the following equation:
Wsep＝(Estab1+Estab2-Eint)/AW sep =(E stab1 +E stab2 -E int )/A
通过运行VASP软件包获得分离功、态密度及差分电荷密度图，通过态密度分析界面附件原子中电子的轨道分布情况，利用差分电荷密度图分析界面处电荷分布及成键情况，选择得到镀层化合物。The separation work, density of states and differential charge density maps were obtained by running the VASP software package, the orbital distribution of electrons in the atoms attached to the interface was analyzed by the density of states, and the charge distribution and bonding at the interface were analyzed by using the differential charge density map, and the coating compound was selected. .
在得到镀层化合物后，可以进行过渡层设计，过渡层设计原则与上述确定镀层化合物的原理相似，分别建立过渡层与镀层、过渡层与基体的界面原子尺度模型，通过第一性原理计算界面解离能，筛选出与基体、镀层结合强度都相对较好的过渡层材料，进而得到过渡层M与N。After the coating compound is obtained, the transition layer design can be carried out. The design principle of the transition layer is similar to the above-mentioned principle of determining the coating compound. The atomic scale models of the interface between the transition layer and the coating layer and between the transition layer and the substrate are established respectively, and the interface solution is calculated by first principles. According to the separation energy, the transition layer materials with relatively good bonding strength with the substrate and the coating are screened out, and then the transition layers M and N are obtained.
在本发明的另一实施例中，还包括：In another embodiment of the present invention, it also includes:
对所述目标镀层材料进行规范化处理；standardizing the target coating material;
将处理后的目标镀层材料存储至预设数据库。Store the processed target coating material in the preset database.
可以通过对目标镀层材料进行分类、汇总，并进行进一步分析和规范化加工，实时存储入结构化数据文档集中，实现了高通量计算结果的集中统一管理，有利于计算数据的重复使用及共享。The target coating materials can be classified, summarized, further analyzed and standardized, and stored in a structured data file set in real time, which realizes the centralized and unified management of high-throughput calculation results, which is conducive to the reuse and sharing of calculation data.
在本发明的另一实施例中还提供了一种导电耐腐蚀镀层材料确定装置，参见图4，包括：In another embodiment of the present invention, a device for determining a conductive and corrosion-resistant coating material is also provided, see FIG. 4 , including:
元素确定单元10，用于基于元素周期表，确定目标元素；an
化合物确定单元20，用于将所述目标元素组合成化合物，基于预先创建的高通量分析模型，对所述化合物进行导电性和稳定性分析，确定候选镀层化合物；a
计算单元30，用于建立所述候选镀层化合物与基体的通用高通量计算界面模型，计算得到所述候选镀层化合物的结合强度指数；A
镀层确定单元40，用于依据所述候选镀层化合物的结合强度指数，在所述候选镀层化合物中确定目标镀层材料。The
本发明提供了一种导电耐腐蚀镀层材料确定装置，通过元素确定单元确定目标元素，然后在化合物确定单元基于预先创建的高通量分析模型确定候选镀层化合物，在计算单元建立与基体的通用高通量计算界面模型，根据计算得到的结合强度指数在镀层确定单元中确定目标镀层材料。本发明能够从客观上评价镀层材料的特性，并且通过高通量的相关模型可以一次性分析多种化合物的材料性能，提高了材料计算与性能分析的效率。The invention provides a device for determining a conductive and corrosion-resistant coating material, wherein a target element is determined by an element determination unit, and then a candidate coating compound is determined in the compound determination unit based on a pre-created high-throughput analysis model, and the calculation unit is used to establish a general high-efficiency matrix with the substrate. The flux calculation interface model determines the target coating material in the coating determination unit according to the calculated bond strength index. The invention can objectively evaluate the properties of the coating material, and can analyze the material properties of multiple compounds at one time through a high-throughput correlation model, thereby improving the efficiency of material calculation and performance analysis.
在上述实施例的基础上，该装置还包括：On the basis of the above embodiment, the device also includes:
处理单元，用于对所述目标镀层材料进行规范化处理；a processing unit, configured to perform standardized processing on the target coating material;
存储单元，用于将处理后的目标镀层材料存储至预设数据库。The storage unit is used for storing the processed target coating material in the preset database.
在上述实施例的基础上，元素确定单元10包括：On the basis of the above embodiment, the
第一计算子单元，用于基于元素周期表，计算得到各个元素单质的电阻率；The first calculation subunit is used to calculate the resistivity of each element element based on the periodic table of elements;
第一确定子单元，用于依据所述各个元素单质的电阻率，确定第一元素组；a first determination subunit, configured to determine the first element group according to the resistivity of each element element;
第二确定子单元，用于计算所述第一元素组中的各个元素单质的电极电势，并依据所述各个元素单质的电极电势，确定第二元素组；a second determination subunit, configured to calculate the electrode potential of each element in the first element group, and determine a second element group according to the electrode potential of each element;
第二计算子单元，用于计算所述第二元素组中的各个元素单质的表面功函数，并依据与第二元素组中各个元素单质对应的电阻率、电极电势和功函数，确定目标元素。The second calculation subunit is used to calculate the surface work function of each element in the second element group, and determine the target element according to the resistivity, electrode potential and work function corresponding to each element in the second element group .
在上述实施例的基础上，化合物确定单元20包括：On the basis of the above embodiment, the
组合子单元，用于将所述目标元素组合成化合物，得到若干种化合物；Combining subunits for combining the target elements into compounds to obtain several compounds;
第一分析子单元，用于基于预先创建的高通量分析模型，对所述化合物进行分析，获得各个所述化合物的化合物形成能和电导率弛豫时间比值，其中，所述高通量分析模型能够实现对所有化合物的同时分析计算，所述化合物形成能表征所述化合物稳定性程度，所述电导率弛豫时间比值表征所述化合物的导电性能；a first analysis subunit, configured to analyze the compound based on a pre-created high-throughput analysis model, and obtain the compound formation energy and conductivity relaxation time ratio of each of the compounds, wherein the high-throughput analysis The model can realize the simultaneous analysis and calculation of all compounds, the compound formation can characterize the stability of the compound, and the conductivity relaxation time ratio characterizes the electrical conductivity of the compound;
第三确定子单元，用于基于所述高通量分析模型获得的各个所述化合物的化合物形成能和电导率弛豫时间比值，在所述化合物中确定候选镀层化合物。The third determination subunit is used for determining candidate coating compounds among the compounds based on the ratio of compound formation energy and conductivity relaxation time of each of the compounds obtained by the high-throughput analysis model.
对应的，计算单元40包括：Correspondingly, the
模型建立子单元，用于建立所述候选镀层化合物与基体的通用高通量计算界面模型，并依据所述通用高通量计算界面模型计算得到界面解离能，其中，所述通用高通量计算界面模型表征能够一次计算获得各个候选化合物对应的界面解离能；A model establishment subunit, used for establishing a general high-throughput computational interface model between the candidate coating compound and the substrate, and calculating the interface dissociation energy according to the general high-throughput computational interface model, wherein the general high-throughput computational interface model Computational interface model characterization can obtain the interface dissociation energy corresponding to each candidate compound in one calculation;
第二分析子单元，用于根据所述界面解离能，分析得到界面的密度参数，其中，所述密度参数包括总态密度、分波密度和差分电荷密度；The second analysis subunit is configured to analyze and obtain the density parameter of the interface according to the interface dissociation energy, wherein the density parameter includes the total density of states, the partial wave density and the differential charge density;
第三分析子单元，用于对所述密度参数进行分析，获得所述候选镀层化合物与基体之间的结合强度指数。The third analysis subunit is used for analyzing the density parameter to obtain the bonding strength index between the candidate coating compound and the substrate.
本说明书中各个实施例采用递进的方式描述，每个实施例重点说明的都是与其他实施例的不同之处，各个实施例之间相同相似部分互相参见即可。对于实施例公开的装置而言，由于其与实施例公开的方法相对应，所以描述的比较简单，相关之处参见方法部分说明即可。The various embodiments in this specification are described in a progressive manner, and each embodiment focuses on the differences from other embodiments, and the same and similar parts between the various embodiments can be referred to each other. As for the device disclosed in the embodiment, since it corresponds to the method disclosed in the embodiment, the description is relatively simple, and the relevant part can be referred to the description of the method.
对所公开的实施例的上述说明，使本领域专业技术人员能够实现或使用本发明。对这些实施例的多种修改对本领域的专业技术人员来说将是显而易见的，本文中所定义的一般原理可以在不脱离本发明的精神或范围的情况下，在其它实施例中实现。因此，本发明将不会被限制于本文所示的这些实施例，而是要符合与本文所公开的原理和新颖特点相一致的最宽的范围。The above description of the disclosed embodiments enables 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 implemented in 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.
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