Calculation method for thermophysical parameters of heat-proof ceramic

Abstract

The invention discloses a method for calculating thermophysical parameters of heat-proof ceramic. The method comprises the following steps: establishing a standard crystal structure of the heat-proof ceramic; performing relaxation simulation on the standard crystal structure of the heat-proof ceramic at different temperatures to obtain a stable structure of the heat-proof ceramic at different temperatures; basic parameters, including energy, temperature, volume and heat flux density, of the heat-proof ceramic at each temperature and at each moment are calculated through LAMMPS software; acquiring the ensemble average parameter of the heat-proof ceramic at each temperature; and calculating the specific heat capacity, the thermal expansion coefficient and the thermal conductivity of the heat-proof ceramic. Basic parameters of the heat-proof ceramic are calculated according to theoretical methods such as a density functional theory, molecular dynamics and a thermodynamic basic law, and thermophysical parameters such as specific heat capacity, a thermal expansion coefficient and thermal conductivity of the heat-proof ceramic are systematically obtained in combination with a thermodynamic definition relation, so that the thermodynamic properties of the heat-proof ceramic are accurately evaluated. The final prediction result is accurate and reliable, and scientific basis and theoretical guidance are provided for thermophysical parameters of the heat-proof ceramic.

Description

Technical Field

[0001] The present invention relates to the technical field of ceramic thermal protection, and in particular to a calculation method for the thermal physical properties of heat-resistant ceramics. Background Art

[0002] Due to its excellent high-temperature stability, heat shock resistance, and corrosion resistance, heat-resistant ceramic materials have become indispensable key materials in high-temperature industrial fields such as aerospace, nuclear energy, and metallurgy. Heat-resistant ceramics are widely used in scenarios such as thermal protection systems, high-temperature structural components, and thermal barrier coatings, playing a crucial role in extremely high-temperature environments.

[0003] The thermal physical properties of heat-resistant ceramic materials (such as thermal conductivity, coefficient of thermal expansion, specific heat capacity, etc.) directly determine their performance and service life in high-temperature environments. Thermal conductivity is a key parameter for measuring the heat conduction ability of heat-resistant ceramics, which determines the heat conduction efficiency and directly affects the heat management ability of ceramic materials in high-temperature environments. The coefficient of thermal expansion reflects the dimensional stability of the material under temperature changes, and its magnitude directly affects the distribution of thermal stress and the thermal shock resistance of the material. The specific heat capacity characterizes the heat absorption capacity of the material. These parameters not only affect the design and optimization of heat-resistant ceramic materials but also are directly related to the safety and reliability in engineering applications. Therefore, in-depth research on the thermal physical properties of heat-resistant ceramic materials not only helps to optimize material performance but also provides important support for technological progress in related fields. By precisely controlling parameters such as thermal conductivity, coefficient of thermal expansion, and specific heat capacity, the application performance of heat-resistant ceramics in extreme environments can be significantly improved, promoting technological innovation and development in high-temperature industrial fields.

[0004] However, the thermal physical properties of heat-resistant ceramics are affected by various factors, including material composition, microstructure, preparation process, and working temperature. Although traditional experimental measurement methods can provide certain data support, under extremely high-temperature conditions, the experimental difficulty is high, the cost is high, and it is difficult to comprehensively reflect the actual performance of the material. Summary of the Invention

[0005] Object of the Invention: The object of the present invention is to provide a method for calculating the thermal physical properties of heat-resistant ceramics. By systematically obtaining thermal physical properties such as specific heat capacity, coefficient of thermal expansion, and thermal conductivity based on the temperature-related structural characteristics of heat-resistant ceramic materials, an accurate assessment of the thermodynamic properties of heat-resistant ceramics can be achieved, providing a scientific basis and theoretical guidance for the thermal physical properties of heat-resistant ceramics.

[0006] Technical Solution: A calculation method for the thermal physical properties of heat-resistant ceramics provided by the present invention includes the following steps:

[0007] Step 1: Establish a standard crystal structure of heat-resistant ceramics;

[0008] Step 2: Perform relaxation simulations on the standard crystal structure of the heat-resistant ceramic at different temperatures to obtain the stable structures of the heat-resistant ceramic at different temperatures;

[0009] Step 3: According to the stable structures of the heat-resistant ceramic at different temperatures, use the LAMMPS software to calculate the basic parameters of the heat-resistant ceramic at each temperature and each moment, including energy, temperature, volume, and heat flux density;

[0010] Step 4: Obtain the ensemble average parameters of the heat-resistant ceramic at each temperature based on the basic parameters of the heat-resistant ceramic;

[0011] Step 5: According to the ensemble average parameters of the heat-resistant ceramic at each temperature, use the basic definitions of thermodynamics to calculate the specific heat capacity and thermal expansion coefficient of the heat-resistant ceramic, and use the Green-Kubo formula to calculate the thermal conductivity of the heat-resistant ceramic.

[0012] Further, in the above Step 1, establish the crystal structures of the heat-resistant ceramic at different temperatures, use the VASP software to optimize and relax the crystal structures of the heat-resistant ceramic to obtain the standard crystal structure of the heat-resistant ceramic.

[0013] Further, in the above Step 2, specifically include, based on the standard crystal structure of the heat-resistant ceramic, using the LAMMPS software to expand the unit cell of the standard crystal structure of the heat-resistant ceramic under different temperature conditions to obtain the stable structures of the heat-resistant ceramic at different temperatures, and set the simulation environment in the LAMMPS software, including environmental temperature, isothermal isobaric NPT simulation ensemble, time step, and relaxation time.

[0014] Further, in the above Step 4, call the Fortran script to obtain the ensemble average values of the parameters of the heat-resistant ceramic at each temperature, and the ensemble average parameters include ensemble average energy, ensemble average temperature, ensemble average volume, and ensemble average heat flux density.

[0015] Further, the specific heat capacity C p of the heat-resistant ceramic is calculated by the formula:

[0016]

[0017]

[0018] where ΔE represents the change in energy, m represents the mass, and ΔT represents the change in temperature; The formula for calculating the thermal expansion coefficient γ of the heat-resistant ceramic is:

[0019]

[0020] where l represents the length and Δl represents the change in length;

[0021] By the seven-point recursive method, the relationship between energy and temperature and the relationship between length and temperature are gradually solved;

[0022] The calculation formula for the thermal conductivity κ of the heat-resistant ceramic is:

[0023]

[0024] where C(t ′ ) is the heat current autocorrelation function, t′ is the correlation time, k B is the Boltzmann constant, V represents volume, and T represents temperature; the heat current autocorrelation function is calculated by the LAMMPS software.

[0025] The present invention also provides a calculation system for the thermal property parameters of a heat-resistant ceramic, including a crystal module, a molecular dynamics calculation module, a data extraction module, and a thermal property parameter calculation module;

[0026] The crystal module is used to establish the standard crystal structure of the heat-resistant ceramic;

[0027] The molecular dynamics calculation module is used to perform relaxation simulations on the standard crystal structure of the heat-resistant ceramic at different temperatures to obtain the stable structures of the heat-resistant ceramic at different temperatures;

[0028] The data extraction module is used to calculate the basic parameters of the heat-resistant ceramic at each temperature and each moment, including energy, temperature, volume, and heat flux density, according to the stable structures of the heat-resistant ceramic at different temperatures through the LAMMPS software; and obtain the ensemble average parameters of the heat-resistant ceramic at each temperature;

[0029] The thermal property parameter calculation module is used to calculate the specific heat capacity and thermal expansion coefficient of the heat-resistant ceramic using the basic definition relationship of thermodynamics according to the ensemble average parameters of the heat-resistant ceramic at each temperature, and calculate the thermal conductivity of the heat-resistant ceramic using the Green-Kubo formula.

[0030] Furthermore, the crystal module includes crystal structure units;

[0031] The crystal structure units are used to establish the crystal structures of the heat-resistant ceramic at different temperatures, and the crystal structures of the heat-resistant ceramic are optimized and relaxed using the VASP software to obtain the standard crystal structure of the heat-resistant ceramic.

[0032] Furthermore, the molecular dynamics calculation module includes a simulation environment setting unit, a parameter calculation unit, and a data recording unit;

[0033] The simulation environment setting unit is used to simulate environmental conditions, including setting the environmental temperature, boundary conditions, and ensemble, to fully relax the standard crystal structure of the heat-resistant ceramic at a specific temperature and obtain the stable structures of the heat-resistant ceramic at different temperatures;

[0034] The parameter calculation unit is used to calculate the basic parameters of the thermal protection ceramic based on the stable crystal structure of the thermal protection ceramic at a specific temperature, including energy, volume, temperature, and heat flux density;

[0035] The data recording unit is used to record the calculation results of the basic parameters of the thermal protection ceramic at each temperature and each moment under the isothermal and isobaric NPT simulation ensemble.

[0036] Furthermore, the data extraction module includes a data extraction unit;

[0037] The data extraction unit is used to extract the calculation results of the basic parameters of the thermal protection ceramic at each temperature and each moment in the data recording unit, and calculate the ensemble average parameters of the thermal protection ceramic at each temperature, including ensemble average temperature, ensemble average energy, ensemble average volume, and ensemble average heat flux density.

[0038] Furthermore, the thermal property parameter calculation module includes a specific heat capacity and thermal expansion coefficient calculation unit, and a thermal conductivity calculation unit;

[0039] The specific heat capacity and thermal expansion coefficient calculation unit is used to calculate the temperature-dependent specific heat capacity and thermal expansion coefficient based on the basic laws of thermodynamics and the seven-point recurrence method respectively;

[0040] The thermal conductivity calculation unit is used to calculate the heat current autocorrelation function and thermal conductivity according to the Green-Kubo formula.

[0041] Beneficial effects: Compared with the prior art, the remarkable feature of the present invention is that a calculation and data processing method for the thermal property parameters of the thermal protection ceramic in an ultra-wide temperature range is established. Based on theoretical methods such as density functional theory, molecular dynamics, and the basic laws of thermodynamics, through the calculation of the basic parameters of the thermal protection ceramic such as energy, temperature, volume, and heat flux density, combined with the thermodynamic definition relationship, the temperature-dependent specific heat capacity, thermal expansion coefficient, thermal conductivity, and other thermal property parameters of the thermal protection ceramic can be systematically obtained, so as to accurately evaluate the thermodynamic properties of the thermal protection ceramic in the ultra-wide temperature range, and finally the prediction results are accurate and reliable. Brief Description of the Drawings

[0042] Figure 1 is a flow schematic diagram of the calculation method of the present invention;

[0043] Figure 2 is a schematic diagram of the crystal structure of silicon carbide in the present invention;

[0044] Figure 3 is a schematic diagram of the silicon carbide structure at different temperatures in the present invention;

[0045] Figure 4 is a graph showing the relationship between the temperature of the silicon carbide system and time at 1800K in the present invention;

[0046] Figure 5It is the graph showing the relationship between the volume of the silicon carbide system and time at 1800K in the present invention;

[0047] Figure 6 It is the graph showing the relationship between the energy of single atoms in the silicon carbide system and time at 1800K in the present invention;

[0048] Figure 7 It is the graph showing the relationship between the specific heat capacity of silicon carbide and temperature in the temperature range of 300 - 3000K in the present invention;

[0049] Figure 8 It is the graph showing the relationship between the thermal expansion coefficient of silicon carbide and temperature in the temperature range of 300 - 3000K in the present invention;

[0050] Figure 9 It is the graph showing the relationship between the thermal conductivity of silicon carbide and time at 1800K in the present invention. After simulating for 1200 ps, the thermal conductivity converges to 35 W / m / K;

[0051] Figure 10 It is the graph showing the relationship between the thermal conductivity of silicon carbide and temperature in the temperature range of 300 - 3000K in the present invention. Detailed implementation manners

[0052] The following further elaborates on the present invention in conjunction with the accompanying drawings and specific embodiments.

[0053] Embodiment 1

[0054] In this embodiment, a calculation method for the thermal property parameters of a heat - resistant ceramic is provided. This method involves collaborative calculations using the open - source software package VASP developed by the Hafner team at the University of Vienna, Austria, and the open - source software package LAMMPS developed by the Steve Plimpton team at the Sanford National Laboratories. VASP is a density functional theory calculation software based on the pseudopotential plane - wave basis set. It uses periodic boundary conditions to process materials such as particles, thin films, surface systems, and crystals, and calculates various properties of materials, such as crystal structure parameters, electronic structure, mechanical properties, optical properties, magnetic properties, and lattice dynamics. LAMMPS is a high - performance computing software based on classical molecular dynamics principles. It uses Newton's equations of motion to simulate systems such as atoms, molecules, and coarse - grained models. It supports various force fields (such as empirical potentials, reactive force fields, embedded - atom methods, etc.) and boundary conditions (such as periodic boundary conditions, fixed boundary conditions, etc.), and calculates various properties of materials, such as structural evolution, thermodynamic properties, mechanical properties, transport properties, and phase - change behaviors. By using the VASP and LAMMPS software packages, the relationship between the basic parameters of the heat - resistant ceramic and temperature and the thermal property parameters in a super - wide temperature range can be calculated, and the ability to predict and evaluate the thermodynamic properties of the heat - resistant ceramic is achieved.

[0055] Such as Figure 1As shown in the figure, a method for calculating the thermal physical properties of a heat-resistant ceramic in this embodiment specifically includes the following steps:

[0056] Step 1: Establish the crystal structure of the heat-resistant ceramic. In this embodiment, silicon carbide (SiC) is selected for specific application.

[0057] Step 1-1: Obtain the crystal structure of the heat-resistant ceramic SiC. According to its structural characteristics, establish the zinc blende 3C (3C-SiC) phase structure at low temperature (300–2000K) and the wurtzite 6H (6H-SiC) phase structure at high temperature (2000–3000K) respectively.

[0058] Step 1-2: Use the software package VASP to optimize and relax the crystal structures of 3C-SiC and 6H-SiC to obtain the standard crystal structure of SiC under adiabatic approximation, as Figure 2 shown.

[0059] Step 2: According to the initially established standard crystal structure of SiC, set the simulation environment to obtain the SiC structure at a specific temperature. When the temperature is lower than 2000K, the 3C-SiC structure is used for calculation; when the temperature is higher than 2000K, the 6H-SiC structure is used for calculation.

[0060] Step 2-1: Use the software package LAMMPS to set the simulation environment, including environmental temperature, isothermal-isobaric NPT simulation ensemble, 1fs time step, 50ps relaxation time, etc.

[0061] Step 2-2: Expand the unit cell of the initial SiC standard crystal structure, run LAMMPS to obtain the stable structure of the heat-resistant ceramic SiC at a specific temperature; change different temperature parameters and repeat the above calculation to obtain the stable structures of SiC at different temperatures, as Figure 3 shown.

[0062] Step 3: Use the software package LAMMPS to calculate the basic parameters of SiC at different temperatures, including energy, temperature, volume, heat flux density, etc.

[0063] Step 3-1: Set the simulation environment, including environmental temperature, isothermal-isobaric NPT simulation ensemble, 1fs time step, etc., and establish an input file.

[0064] Step 3-2: According to the stable structures of SiC at different temperatures obtained in Step 2, run the input file for 100ps, and record the basic parameters of the ceramic such as the energy, temperature, volume, heat flux density of the SiC system every 1ps.

[0065] Step 3-3: Change different temperature parameters and repeat the above calculation to obtain the basic parameters of SiC at each temperature. As Figure 4As shown, taking the temperature setting of 1800K as an example, the temperature of the SiC system fluctuates dynamically and stably around 1800K; as Figure 5 shown, the total volume of SiC fluctuates dynamically and stably around ; as Figure 6 shown, the energy of a single atom of SiC at this temperature is -5.91 eV / atom. These results indicate that under the NPT ensemble, the temperature, volume, and energy of SiC maintain a stable state.

[0066] Step 4: Call the Fortran script to extract the ensemble-averaged parameters of the thermal-protective ceramic SiC at different temperatures.

[0067] Step 4-1: Based on the calculation results of Step 3, call the Fortran script to extract the ensemble-averaged parameters of SiC at a specific temperature. Taking the temperature setting of 1800K as an example, the ensemble-averaged temperature of SiC is 1800K, the ensemble-averaged total volume is and the ensemble-averaged atomic energy is -5.91 eV / atom.

[0068] Step 4-2: Summarize the ensemble-averaged parameters of SiC at each temperature to generate a data file of the relationship between energy and volume with temperature.

[0069] Step 5: Based on the fundamental laws of thermodynamics, calculate the specific heat capacity at constant pressure and the coefficient of thermal expansion according to the fundamental definition relationships of thermodynamics, and calculate the thermal conductivity according to the Green-Kubo formula.

[0070] Step 5-1: Based on the fundamental laws of thermodynamics, the definition formula of the specific heat capacity at constant pressure is

[0071]

[0072] where E, m, and T represent energy, mass, and temperature respectively. Based on the data summarized in Step 4, use the seven-point recursive method to gradually solve the relationship between energy and temperature, and obtain the specific heat capacity at constant pressure of SiC, as Figure 7 shown.

[0073] Step 5-2: Based on the fundamental laws of thermodynamics, the definition formula of the linear coefficient of thermal expansion is

[0074]

[0075] where l represents length. Based on the data summarized in Step 4, use the seven-point recursive method to gradually solve the relationship between length and temperature, and obtain the average linear coefficient of thermal expansion of SiC, as Figure 8 shown.

[0076] Step 5-3: Based on Fourier's law, the thermal conductivity (κ) represents the heat passing through a unit area per unit time under a unit temperature gradient. Based on the equilibrium molecular dynamics method and according to the Green-Kubo formula, the thermal conductivity can be expressed as the integral of the heat current autocorrelation function over the correlation time, that is

[0077]

[0078] where k B is the Boltzmann constant, t′ is the correlation time, and C(t ′ ) = <J(0)J(t)> is the heat current autocorrelation function. The heat current autocorrelation function of SiC is calculated using LAMMPS to further calculate the thermal conductivity of SiC. As Figure 9 shown, at 1800 K, as the correlation time increases to 1000 ps, the thermal conductivity of SiC gradually converges, converging to 35 W / m / K. Therefore, the correlation time needs to be set to more than 1000 ps. By setting different temperatures for calculation, the relationship between the thermal conductivity of SiC and temperature is obtained, as Figure 10 shown.

[0079] Combined with the calculation results of the thermal physical property parameters of the thermal protection ceramics at different temperatures, evaluate the correlation law of the thermodynamic properties of the thermal protection ceramics with temperature.

[0080] Based on the calculations of the above system, the thermal property parameters of the heat-resistant ceramic SiC, such as the specific heat capacity at constant pressure, linear thermal expansion coefficient, and thermal conductivity, were obtained in the ultra-wide temperature range (300–3000 K). The calculated results were basically in agreement with the measured values (the prior art K. Pelissier, et al. Ceramics International, 1998, 24, 371–317; B. K. Jang, et al. Journal of Alloys and Compounds, 2008, 463, 493–497; K.-H. Kang et al. Journal of Crystal Growth, 2014, 389, 120–133; Liu, et al. Ceramics International, 2015, 41, 4564–4568 provided the thermal property parameters (thermal conductivity, specific heat capacity, thermal expansion coefficient, etc.) of SiC, including measured values and calculated values), verifying the accuracy and reliability of the calculation method. Starting from the dependence relationship between the basic structural parameters of the heat-resistant ceramic SiC and temperature, this experimental example systematically and elaborately calculated the thermal property parameters of SiC in the ultra-wide temperature range by combining density functional theory, molecular dynamics, and the basic laws of thermodynamics, providing a complete index system for evaluating the thermal physical properties of heat-resistant ceramics in extreme environments. This method has the ability to be applied to the calculation of the thermal property parameters of other heat-resistant ceramic materials, which not only helps to deeply understand the high-temperature thermodynamic properties and thermal protection performance of heat-resistant ceramics, but also provides important theoretical guidance for the design and optimization of heat-resistant ceramic materials.

Claims

1. A method for calculating thermal physical property parameters of heat-resistant ceramics, characterized in that: The following steps are involved: Step 1: Establish the standard crystal structure of heat-resistant ceramics; Step 2: Perform relaxation simulation on the standard crystal structure of the heat-resistant ceramic at different temperatures to obtain the stable structure of the heat-resistant ceramic at different temperatures; Step 3: Based on the stable structure of heat-resistant ceramics at different temperatures, the basic parameters of heat-resistant ceramics at each temperature and at each moment are calculated using LAMMPS software, including energy, temperature, volume, and heat flux density; Step 4: According to the basic parameters of the heat-resistant ceramics, the ensemble average parameters of the heat-resistant ceramics at various temperatures are obtained; Step 5: According to the ensemble average parameters of the heat-shielding ceramics at various temperatures, the specific heat capacity and thermal expansion coefficient of the heat-shielding ceramics are calculated using the basic definition relationship of thermodynamics, and the thermal conductivity of the heat-shielding ceramics is calculated using the Green-Kubo formula.

2. The method for calculating the thermal physical property parameters of heat-resistant ceramics according to claim 1, characterized in that: In the step 1, the crystal structure of the heat-resistant ceramic at different temperatures is established, and the crystal structure of the heat-resistant ceramic is optimized and relaxed using VASP software to obtain a standard crystal structure of the heat-resistant ceramic.

3. The method for calculating the thermal physical property parameters of heat-resistant ceramics according to claim 1, characterized in that: In the step 2, specifically, the standard crystal structure of the heat-resistant ceramic is expanded at different temperatures using LAMMPS software according to the standard crystal structure of the heat-resistant ceramic, so as to obtain the stable structure of the heat-resistant ceramic at different temperatures, and the simulation environment is set in the LAMMPS software, including the ambient temperature, isothermal and isobaric NPT simulation ensemble, time step, and relaxation time.

4. The method for calculating thermal physical property parameters of heat-resistant ceramics according to claim 1, characterized in that: In step 4, a Fortran script is called to obtain the ensemble average values ​​of various parameters of the heat-resistant ceramic at each temperature, wherein the ensemble average parameters include ensemble average energy, ensemble average temperature, ensemble average volume, and ensemble average heat flux density.

5. The method for calculating thermal physical property parameters of heat-resistant ceramics according to claim 1, characterized in that: Specific heat capacity C of heat-resistant ceramics p The calculation formula is: Among them, ΔE represents the change in energy, m represents the mass, and ΔT represents the change in temperature; The calculation formula of thermal expansion coefficient γ of heat-resistant ceramics is: Among them, l represents the length, Δl represents the length change; Through the seven-point recursive method, the relationship between energy and temperature and the relationship between length and temperature are gradually solved; The calculation formula of thermal conductivity κ of heat-resistant ceramics is: Among them, C(t ′ ) is the heat flow autocorrelation function, t′ is the correlation time, k B is the Boltzmann constant, V is the volume, and T is the temperature; the heat flow autocorrelation function is calculated by LAMMPS software.

6. A calculation system for thermal physical property parameters of heat-resistant ceramics, characterized in that: Contains crystal module, molecular dynamics calculation module, data extraction module, and thermophysical property parameter calculation module; The crystal module is used to establish the standard crystal structure of heat-resistant ceramics; The molecular dynamics calculation module is used to simulate the relaxation of the standard crystal structure of heat-resistant ceramics at different temperatures to obtain the stable structure of heat-resistant ceramics at different temperatures; The data extraction module is used to calculate the basic parameters of the heat-resistant ceramics at each temperature and at each moment according to the stable structure of the heat-resistant ceramics at different temperatures through the LAMMPS software, including energy, temperature, volume, and heat flux density; and obtain the ensemble average parameters of the heat-resistant ceramics at each temperature; The thermophysical parameter calculation module is used to calculate the specific heat capacity and thermal expansion coefficient of heat-resistant ceramics according to the ensemble average parameters of heat-resistant ceramics at various temperatures using the basic definition relationship of thermodynamics, and to calculate the thermal conductivity of heat-resistant ceramics using the Green-Kubo formula.

7. The calculation system of thermal physical property parameters of heat-resistant ceramics according to claim 6, characterized in that: The crystal module contains crystal building blocks; The crystal structure unit is used to establish the crystal structure of heat-resistant ceramics at different temperatures. The crystal structure of heat-resistant ceramics is optimized and relaxed using VASP software to obtain the standard crystal structure of heat-resistant ceramics.

8. The calculation system of thermal physical property parameters of heat-resistant ceramics according to claim 6, characterized in that: The molecular dynamics calculation module includes a simulation environment setting unit, a parameter calculation unit, and a data recording unit; The simulation environment setting unit is used to simulate environmental conditions, including setting the ambient temperature, boundary conditions, and ensemble, fully relaxing the standard crystal structure of heat-resistant ceramics at a specific temperature, and obtaining the stable structure of heat-resistant ceramics at different temperatures; The parameter calculation unit is used to calculate the basic parameters of the heat-resistant ceramics, including energy, volume, temperature, and heat flux density, based on the stable crystal structure of the heat-resistant ceramics at a specific temperature; The data recording unit is used to record the calculation results of the basic parameters of the heat-resistant ceramics at each temperature and each moment in the isothermal and isobaric NPT simulation ensemble.

9. The calculation system of thermal physical property parameters of heat-resistant ceramics according to claim 8, characterized in that: The data extraction module includes a data extraction unit; The data extraction unit is used to extract the basic parameter calculation results of the heat-resistant ceramics at each temperature and each moment in the data recording unit, and calculate the ensemble average parameters of the heat-resistant ceramics at each temperature, including the ensemble average temperature, the ensemble average energy, the ensemble average volume, and the ensemble average heat flux density.

10. The calculation system of thermal physical property parameters of heat-resistant ceramics according to claim 6, characterized in that: The thermophysical parameter calculation module includes specific heat capacity and thermal expansion coefficient calculation units, and thermal conductivity calculation units; The specific heat capacity and thermal expansion coefficient calculation unit is used to calculate the temperature-related specific heat capacity and thermal expansion coefficient respectively based on the basic laws of thermodynamics and the seven-point recursive method; The thermal conductivity calculation unit is used to calculate the heat flow autocorrelation function and thermal conductivity according to the Green-Kubo formula.

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