Ultrahigh-temperature physical property prediction device and method thereof
By establishing multiple modules and approximate methods for ultra-high temperature physical properties prediction, the problem of high cost and time-consuming measurement of material physical properties in the prior art in ultra-high temperature environment is solved, and efficient theoretical prediction and material screening are achieved.
Patent Information
- Application Number
- CN202411275059.1
- Authority / Receiving Office
- CN · China
- Patent Type
- Applications(China)
- Current Assignee / Owner
- Priority Date
- 2023-09-13
- Filing Date
- 2024-09-12
- Publication Date
- 2025-03-14
AI Technical Summary
When measuring the physical properties of materials under ultra-high temperature environments, the prior art has problems with high experimental costs, long time-consuming and difficult to effectively predict the durability of materials at ultra-high temperatures.
By establishing a modeling unit, a stable phase prediction unit, a physical property degradation prediction unit and an excellent component selection unit, theoretical prediction is performed using the quasi-simple-harmonic approximation and Deby approximation methods to screen out the combination of materials with excellent physical properties at ultra-high temperatures.
It realizes the simple and efficient prediction of ultra-high temperature physical properties changes in the theoretical environment, saves the time and cost of ultra-high temperature experiments, and can quickly screen out materials with desired physical properties.
Smart Images
Figure CN119626370A_ABST
Abstract
Description
Technical Field
[0001] The present invention relates to a technology for predicting the physical properties of a material, and in particular to a technology for predicting the degradation of physical properties at ultra-high temperatures. Background Art
[0002] Materials such as ultra-high temperature ceramics are used in extreme environments such as defense or aviation / space fields, so they need to not degrade and be durable even at ultra-high temperatures of over 2000°C.
[0003] Therefore, in order to develop these materials, extreme environments such as ultra-high temperatures must be simulated to understand the changes in material properties.
[0004] To this end, the prior art adopts a method of designing a material with excellent physical properties at room temperature and measuring the change in the material's physical properties through ultra-high temperature simulation experiments. That is, an empirical method is used in which a specific content of an element known to be resistant to ultra-high temperatures is added to the currently used ultra-high temperature material and its physical properties are confirmed through experiments.
[0005] However, it is actually impossible to measure the staged physical property changes of the specimen through ultra-high temperature simulation experiments, and there is a limitation in understanding the degree of improvement or determining the direction of improvement by the state of the specimen after the experiment.
[0006] As a result, in order to confirm the ultra-high temperature ablation resistance, a large number of experiments and trials and errors are required to be repeated, which not only takes a lot of time but also requires huge costs to simulate the ultra-high temperature environment.
[0007] After long-term research efforts, the inventors of the present invention finally completed the present invention, which can perform simple and efficient theoretical prediction of ultra-high temperature properties to solve the problems in the above-mentioned prior art. Summary of the invention
[0008] Technical Problems to be Solved by the Invention
[0009] In order to solve the above problems of the prior art, the object of the present invention is to provide a device and method that can predict ultra-high temperature physical property changes in a theoretical environment rather than an ultra-high temperature simulation experiment.
[0010] However, problems to be solved by the present invention are not limited to the above-mentioned problems, and other problems not mentioned can be clearly understood by those skilled in the art from the following description.
[0011] Technical Solution
[0012] In order to solve the above problems, the ultra-high temperature physical property prediction device according to a preferred embodiment of the present invention is characterized by comprising:
[0013] A modeling unit calculates the changes in physical properties of a composition caused by changes in elements and composition at a certain temperature; a stable phase prediction unit predicts the most stable phase at different temperatures for a composition of elements and composition selected according to the physical property changes; a physical property degradation prediction unit predicts the physical property changes caused by temperature rise for the predicted stable phase of the composition; and an excellent composition selection unit screens the prediction results of the stable phase prediction unit and the physical property degradation prediction unit according to a predetermined benchmark to select the necessary composition.
[0014] The stable phase prediction unit or the physical property degradation prediction unit predicts the stable phase at different temperatures or the physical property change at different temperatures by using a Quasi-Harmonic Approximation (QHA) method.
[0015] The physical property degradation prediction unit predicts physical property degradation by Debye approximation.
[0016] The physical property degradation prediction unit predicts physical property degradation by Debye approximation only when the composition is a ceramic composition.
[0017] The certain temperature is absolute zero (0K).
[0018] According to another preferred embodiment of the present invention, the method for predicting ultra-high temperature physical properties is characterized by comprising:
[0019] The steps of calculating the changes in physical properties of a composition caused by changes in elements and composition at a certain temperature; predicting the most stable phase at different temperatures for a composition of elements and composition selected according to the changes in physical properties; predicting the changes in physical properties caused by temperature rise for the predicted stable phase of the composition; and screening the prediction results of the steps of predicting the stable phase and predicting the changes in physical properties according to a predetermined benchmark to select the necessary composition.
[0020] The step of predicting a stable phase or predicting a change in physical property comprises: predicting a stable phase at different temperatures or a change in physical property at different temperatures by using a Quasi-Harmonic Approximation (QHA) method.
[0021] The step of predicting the change in physical properties includes the step of predicting the degradation of physical properties by Debye approximation.
[0022] The step of predicting a change in physical properties includes the step of predicting degradation of physical properties by Debye approximation only when the composition is a ceramic composition.
[0023] The certain temperature is absolute zero (0K).
[0024] Beneficial Effects
[0025] According to the present invention, even without repeated trial and error, materials with desired physical properties can be efficiently screened to predict physical properties in an ultra-high temperature environment.
[0026] Furthermore, there is also an advantage that the ultrahigh temperature experiment can be performed only on the materials selected in this way, thereby saving the time and cost required for the ultrahigh temperature experiment.
[0027] Effects obtainable from the present invention are not limited to the above-mentioned effects, and other effects not mentioned can be clearly understood by those skilled in the art from the following description. BRIEF DESCRIPTION OF THE DRAWINGS
[0028] Figure 1 It is a schematic structural diagram of an ultra-high temperature physical property prediction device according to a preferred embodiment of the present invention.
[0029] Figure 2 It is a more detailed structural diagram of the control unit of the ultra-high temperature physical property prediction device according to a preferred embodiment of the present invention.
[0030] Figures 3 to 7 An example of the implementation results of the ultra-high temperature physical property prediction device according to a preferred embodiment of the present invention is shown.
[0031] Figure 8 It is a schematic flow chart of an ultra-high temperature property prediction method according to another preferred embodiment of the present invention. DETAILED DESCRIPTION
[0032] Through the following detailed description in conjunction with the accompanying drawings, the above-mentioned objects and means of the present invention and their effects will become more clear, and accordingly, those skilled in the art to which the present invention belongs will be able to easily implement the technical ideas of the present invention. In addition, when describing the present invention, if it is judged that the detailed description of the known technology related to the present invention may unnecessarily obscure the gist of the present invention, its detailed description will be omitted.
[0033] The terms used in this specification are intended to illustrate the embodiments and are not intended to limit the present invention. In this specification, unless otherwise specifically stated in the context, the singular includes the plural form as appropriate. In this specification, terms such as "including", "provided with", "provided with" or "having" do not exclude the presence or addition of one or more other constituent elements other than the constituent elements mentioned.
[0034] In this specification, the terms "or" and "at least one" may refer to one of the words listed together, or a combination of two or more. For example, "A or B" and "at least one of A and B" may include only A or B, or both A and B.
[0035] In this specification, descriptions such as "for example" may not exactly match the information presented (such as referenced features, variables or values), and implementations of the present invention according to various embodiments of the present invention should not be limited by the influence of variations, including tolerances, measurement errors, limitations of measurement accuracy, and other well-known factors.
[0036] In this specification, when a certain component is described as being "connected" or "coupled" to another component, it can be understood that it can be directly connected or coupled to another component, but it must be understood that other components may also exist in between. On the other hand, when a certain component is described as being "directly connected" or "directly coupled" to another component, it should be understood that there are no other components in between.
[0037] In this specification, when a certain constituent element is described as being "above" or "in contact with" another constituent element, it may be directly in contact with or connected to another constituent element, but it must be understood that another constituent element may exist between them. On the other hand, if a certain constituent element is described as being "directly above" or "in direct contact with" another constituent element, it can be understood that there is no other constituent element in between. Other expressions describing the relationship between constituent elements, such as "between" and "directly between", can be interpreted similarly.
[0038] In this specification, terms such as "first" and "second" may be used to describe various constituent elements, but the constituent elements should not be limited by the above terms. In addition, the above terms should not be interpreted as limiting the order of each constituent element, but may be used to distinguish one constituent element from another constituent element. For example, "first constituent element" may be named "second constituent element", and similarly, "second constituent element" may also be named "first constituent element".
[0039] Unless otherwise defined, all terms used in this specification may be used with the meanings that are generally understood by those skilled in the art to which the present invention belongs. In addition, unless clearly defined, terms defined in commonly used dictionaries will not be ideally or excessively interpreted.
[0040] Hereinafter, preferred embodiments according to the present invention will be described in detail with reference to the accompanying drawings.
[0041] Figure 1 It is a schematic structural diagram of an ultra-high temperature physical property prediction device according to a preferred embodiment of the present invention.
[0042] The ultra-high temperature physical property prediction device 100 according to the present invention may include a control unit 110 , and the control unit 110 may include one or more processors 112 and a memory 114 .
[0043] The control unit 110 is used to control the ultra-high temperature physical property prediction device 100 and control the execution of various functions for physical property prediction. To this end, the control unit 110 may include but is not limited to a processor 112 as hardware or a process as software executed on the processor 112.
[0044] The memory 114 may store various information required for the operation of the ultra-high temperature physical property prediction device 100. The information stored in the memory 114 may include, but is not limited to, information for the control operation of the control unit 110, information for the control unit 110 to perform physical property prediction and information analyzed by the control unit 110, and program information related to the method for predicting ultra-high temperature physical properties.
[0045] For example, the memory 114 includes, but is not limited to, a hard disk type, a magnetic media type, a compact disc read only memory (CD-ROM), an optical media type, a magneto-optical media type, a multimedia card micro type, a flash memory type, a read only memory type, or a random access memory type, etc., according to its type. Also, the memory 114 may be, but is not limited to, a cache, a buffer, a main memory, an auxiliary memory, or a separately provided storage system, according to its purpose / location.
[0046] Figure 2 It is a more detailed structural diagram of the control unit of the ultra-high temperature physical property prediction device according to a preferred embodiment of the present invention.
[0047] As described above, the control unit 110 may include one or more processors 112 and memory 114 , and may include a modeling unit 1102 , a stable phase prediction unit 1104 , a physical property degradation prediction unit 1106 , and an excellent composition selection unit 1108 .
[0048] The modeling unit 1102 predicts changes in various physical properties of the substance by adding elements and changing the composition.
[0049] For example, by changing the elements added at a certain temperature, or even if the added elements are the same, by changing the composition ratio, the tendency of the physical property change can be predicted, thereby predicting the physical properties and stability.
[0050] At this time, the certain temperature may be, but is not limited to, absolute zero (0K) in order to accurately predict the physical properties at room temperature rather than at ultra-high temperature.
[0051] Figure 3 This is a graph showing an example of physical properties predicted by the modeling unit 1102 that change due to added elements and changes in composition.
[0052] Figure 3 The example in part (a) shows that by changing the chemical formula (Zr 1-X M X )The metal element M in C and the composition ratio X of Zr and M are adjusted to predict the results of the changes in physical properties.
[0053] The metal element M is replaced with various metal elements such as aluminum (Al), chromium (Cr), titanium (Ti), etc., and the composition is changed by changing X to 0, 0.25, 0.5, 0.75, etc.
[0054] In this way, the metal element M changes, and for the composition material whose composition changes according to X, formation energy, cohesive energy, and the like are calculated.
[0055] Formation energy is a measure of the amount of energy that is entered and released during a chemical reaction, while cohesive energy is the energy required to separate one of the constituent atoms or molecules, so both can be used as measures of the stability of a composition.
[0056] Figure 3 Part (b) of the same is to change the chemical formula (Zr 1-X M X )M and X in B2 are the results of calculating the formation energy and cohesive energy.
[0057] The stable phase prediction unit 1104 predicts phase stability according to temperature for the composition whose stability is predicted by the modeling unit 1102 based on the added elements and the change in composition, and selects a stable phase.
[0058] Since the modeling unit 1102 predicts the physical properties and stability at room temperature or 0K, the stable phase prediction unit 1104 predicts the phase stability according to the temperature change in order to predict the physical properties of these compositions at ultra-high temperatures.
[0059] To predict the phase stability as a function of temperature, the Quasi-Harmonic Approximation (QHA) method was used.
[0060] The QHA method is a method for calculating the change in phase stability according to volume even at the same temperature. Although the QHA method cannot predict the exact change in physical properties, it has the advantage of suggesting the direction of the change in physical properties and has the effect of quickly selecting a candidate group from a large number of candidate compositions.
[0061] Figure 4 is an example showing the results of such phase stability prediction.
[0062] Figure 4 Part (a) of FIG. 1 shows an example in which the energy stability changes according to the change of volume at different temperatures (1, 200, 400, ..., 1800, 2000) even if the temperature does not change.
[0063] Therefore, using the QHA method, the stable phase prediction unit 1104 predicts the stable phase at a certain temperature based on the changes in various added elements and composition ratios.
[0064] Figure 4 Part (b) shows the change in Gibbs free energy (formation Gibbs free energy) caused by the change in the constituent elements (A, B, C) and the change in the composition ratio (M content (X)) at the same temperature (1700K or 2000K).
[0065] The physical property degradation prediction unit 1106 predicts changes in the physical properties of the composition selected in this way at a desired temperature (that is, an ultrahigh temperature).
[0066] When ultra-high temperature is applied to the composition, phase change or physical property degradation occurs, and the physical property degradation prediction unit 1106 uses the QHA method to predict this high temperature degradation. Among them, in order to calculate faster, the contribution of phonon lattice vibration to heat capacity can also be calculated by replacing the Debye approximation of phonon dispersion with a linear dispersion relation. When using the Debye approximation, it has the characteristic of being able to obtain more accurate results from ceramic materials such as carbides / nitrides.
[0067] Finally, the excellent composition selection unit 1108 makes a database of the predicted results and derives the excellent composition that best suits the purpose. It is necessary to verify through experiments whether the derived composition actually has such characteristics, but it is possible to quickly predict which compositions with multiple elements and composition ratios will be more stable and degrade less at ultra-high temperatures. Therefore, compared with the prior art, it has the advantage of significantly saving the time and cost required for experiments.
[0068] Among the compositions in the database, compositions that do not or rarely undergo phase transition and have little deterioration in physical properties are selected. However, if phase transition is inevitable, it is more likely that a composition that has excellent physical properties when phase transition occurs will be selected to be a material that meets the purpose.
[0069] Figures 5 to 7 An example of realizing ultra-high temperature physical property prediction by the ultra-high temperature physical property prediction device according to the present invention is shown.
[0070] Figure 5 An example of a composition of a cubic structure modeled by the modeling section 1102 is shown.
[0071] Figure 5 Parts (a), (b) and (c) show Ti(C 0.5 N 0.5 )、Hf(C 0.5 N 0.5 ) and Zr(C 0.5 N 0.5 ) modeling.
[0072] Figure 6 An example is shown in which the physical property degradation prediction unit 1106 predicts the degree of degradation of physical properties due to a temperature rise.
[0073] Figure 6 Part (a) shows the result of predicting the degree of degradation of bulk modulus according to the temperature rise.
[0074] Figure 6 Part (b) shows the results of predicting the degradation degree of shear modulus according to the temperature rise. Figure 6 Part (c) shows the results of predicting the degree of degradation of Young's modulus according to the temperature rise.
[0075] at last, Figure 7 The degree of thermal expansion coefficient and degree of property degradation predicted by temperature rise are shown.
[0076] Figure 7 Part (a) shows the change in the coefficient of thermal expansion due to a temperature rise.
[0077] Figure 7 Part (b) shows the change in hardness caused by the temperature rise.
[0078] In this way, a large number of compositions can be quickly and efficiently screened for compositions with properties close to the desired ones through simulation prediction rather than through experiments.
[0079] Figure 8 It is a schematic flow chart of an ultra-high temperature property prediction method according to another preferred embodiment of the present invention.
[0080] The ultra-high temperature physical property prediction method according to the present invention may be executed by a control unit including one or more processors and a memory.
[0081] First, various physical property changes of the composition are modeled by changing the elements or composition added at a certain temperature (step S110 ).
[0082] The certain temperature may be 0 K, but is not limited thereto. The physical properties at 0 K or room temperature are first predicted, and then the changes in the physical properties at ultra-high temperatures are predicted.
[0083] Next, the change in physical properties caused by the change in elements and the change in composition is modeled, and then the phase stability according to temperature is predicted, thereby selecting a stable phase (step S120).
[0084] In order to predict the physical properties and stability at 0K and then predict the physical properties at ultra-high temperatures, the phase stability at different temperatures can be predicted. For this purpose, the QHA method can be used.
[0085] After predicting the stable phase in this way and selecting a composition having a stable phase at a specific temperature, it is predicted how the physical properties of the composition will change according to the temperature change (ie, when reaching an ultra-high temperature state) (step S130).
[0086] When ultra-high temperature is applied to the composition, phase transition or physical property degradation occurs, and the high temperature degradation is predicted using the QHA method. As described above, for faster calculation, the contribution of phonon lattice vibration to heat capacity can be calculated by replacing the Debye approximation of phonon dispersion with a linear dispersion relation.
[0087] Finally, the result of predicting the change in physical properties at ultra-high temperature in this way is used to select an excellent composition that meets the purpose (step S140).
[0088] Although these simulation results are not very accurate, they can provide direction for selecting compositions and can significantly reduce actual experiments compared to the traditional method of obtaining a desired composition by trial and error, thus having the effect of greatly saving time and cost.
[0089] In the detailed description of the present invention, specific embodiments have been described, but various modifications can of course be made without departing from the scope of the present invention. Therefore, the scope of the present invention is not limited to the described embodiments, but should be determined by the claims described below and the equivalents of these claims.
Claims
1. An ultra-high temperature physical property prediction device, comprising a control unit composed of one or more processors and a memory, characterized in that: The control unit includes: The modeling part calculates the changes in the physical properties of the composition caused by the changes in the elements and composition at a certain temperature; A stable phase prediction unit predicts the most stable phase at different temperatures for the combination of elements and components selected according to the physical property changes; a physical property degradation prediction unit that predicts a change in physical properties caused by a temperature increase for the predicted stable phase of the composition; and The excellent composition selection unit screens the prediction results of the stable phase prediction unit and the physical property degradation prediction unit according to a predetermined criterion to select a necessary composition.
2. The ultra-high temperature physical property prediction device according to claim 1, characterized in that: The stable phase prediction unit or the physical property degradation prediction unit predicts the stable phase at different temperatures or the physical property change at different temperatures by using a quasi-harmonic approximation method.
3. The ultra-high temperature physical property prediction device according to claim 2, characterized in that: The physical property degradation prediction unit predicts physical property degradation by Debye approximation.
4. The ultra-high temperature physical property prediction device according to claim 3, characterized in that: The physical property degradation prediction unit predicts physical property degradation by Debye approximation only when the composition is a ceramic composition.
5. The ultra-high temperature physical property prediction device according to claim 1, characterized in that: The certain temperature is absolute zero.
6. A method for predicting ultra-high temperature physical properties, which is executed by a control unit including one or more processors and a memory, characterized in that: include: Steps for calculating changes in physical properties of a composition caused by changes in elements and composition at a certain temperature; Step of predicting the most stable phase at different temperatures for the combination of elements and compositions selected according to the physical property changes; A step of predicting changes in physical properties of the predicted stable phase of the composition caused by a temperature increase; as well as The prediction results of the step of predicting a stable phase and the step of predicting a change in physical properties are screened according to a predetermined criterion to select a necessary composition.
7. The ultra-high temperature physical property prediction method according to claim 6, characterized in that: The step of predicting a stable phase or predicting a change in physical property comprises: The quasi-harmonic approximation method is used to predict the stable phase at different temperatures or the steps of physical property changes at different temperatures.
8. The ultra-high temperature physical property prediction method according to claim 7, characterized in that: The step of predicting the change of physical properties comprises: The steps of property degradation are predicted using the Debye approximation.
9. The ultra-high temperature physical property prediction method according to claim 8, characterized in that: The step of predicting the change of physical properties comprises: Only when the composition is a ceramic composition, the step of property degradation is predicted by the Debye approximation.
10. The ultra-high temperature physical property prediction method according to claim 6, characterized in that: The certain temperature is absolute zero.