CN112084622B - Simulation method and device for microcosmic appearance of composite material and electronic device - Google Patents
Simulation method and device for microcosmic appearance of composite material and electronic device Download PDFInfo
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Abstract
The application relates to a simulation method and device for a composite material microstructure and an electronic device, wherein the simulation method for the composite material microstructure comprises the following steps: constructing a phase field model based on a microscopic diffusion principle; acquiring a microscopic diffusion equation and current technological parameters of the composite material; inputting the current process parameters into a phase field model to obtain interatomic interaction potential data corresponding to the current process parameters; according to the interatomic interaction potential data and the microscopic diffusion equation, obtaining the atomic occupation information in the composite material; and obtaining a simulation result of the micro-morphology of the composite material according to the atomic occupation information. By the method and the device, the problem that the microscopic morphology of the composite material cannot be accurately simulated in the related technology is solved.
Description
Technical Field
The application relates to the technical field of composite material micro-morphology simulation, in particular to a method and a device for simulating composite material micro-morphology and an electronic device.
Background
In the technical field of composite materials, different process conditions can have great influence on the microscopic morphology of the composite material after solid solution precipitation, thereby further influencing the structural performance of the composite material. However, the factors influencing the micro-morphology during the precipitation of different composite materials can vary considerably. Because of the limitation of production cost, the industrialized composite material cannot observe the evolution process of the microscopic morphology in the precipitation process of the composite material through a precise instrument, so how to simulate the microscopic morphology of the composite material is always an important subject in the research field of condensed substances.
In the related technology, according to a microscopic atomic diffusion equation and current technological parameters, atomic occupation information of the composite material is obtained through calculation, and a simulation result of the microscopic morphology of the composite material is obtained through simulation of the microscopic morphology of the composite material according to the atomic occupation information. The method adopts the interaction potential between the fixed atoms to study the whole precipitation process of the composite material, and does not consider that the interaction potential between the fixed atoms can cause great error of the simulation result, so that the microscopic morphology of the composite material can not be accurately simulated.
At present, aiming at the problem that the microstructure of the composite material cannot be accurately simulated in the related technology, no effective solution is proposed yet.
Disclosure of Invention
The embodiment of the application provides a simulation method, a simulation device and an electronic device for the micro-morphology of a composite material, which are used for at least solving the problem that the micro-morphology of the composite material cannot be accurately simulated in the related technology.
In a first aspect, an embodiment of the present application provides a method for simulating a microstructure of a composite material, including:
constructing a phase field model based on a microscopic diffusion principle;
acquiring a microscopic diffusion equation and current technological parameters of the composite material;
inputting the current process parameters into the phase field model to obtain interatomic interaction potential data corresponding to the current process parameters;
Obtaining atom occupation information in the composite material according to the interatomic interaction potential data and the microscopic diffusion equation;
and obtaining a simulation result of the micro-morphology of the composite material according to the atomic occupation information.
In some of these embodiments, the constructing a phase field model based on the principle of microscopic diffusion comprises:
taking the technological parameters of the composite material as input parameters and the interatomic interaction potential in the composite material as output parameters to construct a phase field model;
and determining constraint conditions of the phase field model according to the microscopic diffusion principle.
In some of these embodiments, the determining the constraints of the phase field model according to the principle of microscopic diffusion comprises:
dividing the composite material into a plurality of crystal lattices, and obtaining positions of the crystal lattices;
according to the Brix incompatibility principle, a first mapping relation between the occupation probability of each atom at each position and the interaction potential between the atoms is obtained;
obtaining a second mapping relation between the occupation probability of each atom at each position and the technological parameters according to the static concentration wave theory of ordered-unordered transformation;
According to the microscopic diffusion principle, the first mapping relation and the second mapping relation, a third mapping relation between the technological parameter and the interatomic interaction potential is calculated;
and obtaining constraint conditions of the phase field model according to the third mapping relation.
In some embodiments, the obtaining the constraint condition of the phase field model according to the third mapping relation includes:
determining the type of lattice structure of the composite material;
determining a numerical relationship between a plurality of non-zero vectors in the composite lattice structure according to the lattice structure type;
obtaining an expression of the simplified interatomic interaction potential according to the numerical relation and the expression of the interatomic interaction potential;
and obtaining a fourth mapping relation between the technological parameter and the interaction potential between the first adjacent atoms according to the simplified expression of the interaction potential between the atoms and the third mapping relation, and taking the fourth mapping relation as a constraint condition of the phase field model.
In some of these embodiments, the process parameters include temperature, atomic concentration, and order of the composite material.
In some embodiments, the obtaining the simulation result of the composite material micro-morphology according to the atomic occupancy information includes:
Converting the atomic occupation information into atomic morphology information of a real space;
and simulating the microscopic morphology in the precipitation process of the composite material according to the atomic morphology information to obtain a simulation result.
In some of these embodiments, the atomic occupancy information includes an occupancy probability value for each atom in the composite; the converting the atomic occupation information into the atomic morphology information of the real space comprises the following steps:
dividing the space occupying probability value of each atom in the composite material into a plurality of grades;
determining the expression form of each level occupancy rate value;
and obtaining the atomic morphology information according to the occupation probability value and the appearance form of each atom in the composite material.
In a second aspect, embodiments of the present application provide a device for simulating a microstructure of a composite material, including:
the model construction module is used for constructing a phase field model based on a microscopic diffusion principle;
the data acquisition module is used for acquiring a microscopic diffusion equation and current technological parameters of the composite material;
the first processing module is used for inputting the current process parameters into the phase field model to obtain interatomic interaction potential data corresponding to the current process parameters;
The second processing module is used for obtaining the atomic occupation information in the composite material according to the interatomic interaction potential data and the microscopic diffusion equation;
and the morphology simulation module is used for obtaining a simulation result of the microscopic morphology of the composite material according to the atomic occupation information.
In a third aspect, an embodiment of the present application provides an electronic device, including a memory, a processor, and a computer program stored on the memory and executable on the processor, where the processor implements a method for simulating a composite micro-morphology according to the first aspect described above when the processor executes the computer program.
In a fourth aspect, embodiments of the present application provide a storage medium having stored thereon a computer program which, when executed by a processor, implements a method of simulating a composite material micro-morphology as described in the first aspect above.
Compared with the related art, the simulation method, the simulation device and the electronic device for the micro morphology of the composite material are provided by the embodiment of the application, and a phase field model based on a micro diffusion principle is constructed; acquiring a microscopic diffusion equation and current technological parameters of the composite material; inputting the current process parameters into a phase field model to obtain interatomic interaction potential data corresponding to the current process parameters; according to the interatomic interaction potential data and the microscopic diffusion equation, obtaining the atomic occupation information in the composite material; according to the atomic occupation information, a simulation result of the micro-morphology of the composite material is obtained, and the problem that the micro-morphology of the composite material cannot be accurately simulated in the related technology is solved.
The details of one or more embodiments of the application are set forth in the accompanying drawings and the description below to provide a more thorough understanding of the other features, objects, and advantages of the application.
Drawings
The accompanying drawings, which are included to provide a further understanding of the application and are incorporated in and constitute a part of this application, illustrate embodiments of the application and together with the description serve to explain the application and do not constitute an undue limitation to the application. In the drawings:
FIG. 1 is a flow chart of a method of modeling a composite material micro-morphology in accordance with an embodiment of the present application;
FIG. 2 is a flow chart of constructing a phase field model in an embodiment of the present application;
FIG. 3 is a flow chart of determining constraints of a phase field model in an embodiment of the present application;
FIG. 4 is a flowchart of obtaining constraint conditions of a phase field model according to a third mapping relationship in an embodiment of the present application;
FIG. 5 is a flowchart of a simulation result of obtaining a micro-morphology of a composite material according to atomic occupancy information in an embodiment of the present application;
FIG. 6 is a flowchart of converting atomic occupancy information into atomic morphology information in real space according to an embodiment of the present application;
FIGS. 7 a-7 c are graphs showing the change between process parameters and interatomic potentials in accordance with embodiments of the present application;
FIG. 8 is a schematic diagram of a microscopic morphology evolution diagram during precipitation of a composite material in an embodiment of the present application;
FIG. 9 is a flow chart of a method of modeling a composite material micro-morphology in accordance with a preferred embodiment of the present application;
FIG. 10 is a hardware block diagram of a terminal of a method for simulating a composite material micro-morphology according to an embodiment of the present application;
FIG. 11 is a block diagram of a composite material micro-morphology simulation apparatus according to an embodiment of the present application.
Detailed Description
In order to make the objects, technical solutions and advantages of the present application more apparent, the present application is described and illustrated below with reference to the accompanying drawings and examples. It should be understood that the specific embodiments described herein are for purposes of illustration only and are not intended to limit the present application. All other embodiments, which can be made by one of ordinary skill in the art without undue burden on the person of ordinary skill in the art based on the embodiments provided herein, are intended to be within the scope of the present application. Moreover, it should be appreciated that while such a development effort might be complex and lengthy, it would nevertheless be a routine undertaking of design, fabrication, or manufacture for those of ordinary skill having the benefit of this disclosure, and thus should not be construed as having the benefit of this disclosure.
Reference in the specification to "an embodiment" means that a particular feature, structure, or characteristic described in connection with the embodiment may be included in at least one embodiment of the application. The appearances of such phrases in various places in the specification are not necessarily all referring to the same embodiment, nor are separate or alternative embodiments mutually exclusive of other embodiments. It is to be expressly and implicitly understood by those of ordinary skill in the art that the embodiments described herein can be combined with other embodiments without conflict.
Unless defined otherwise, technical or scientific terms used herein should be given the ordinary meaning as understood by one of ordinary skill in the art to which this application belongs. Reference to "a," "an," "the," and similar terms herein do not denote a limitation of quantity, but rather denote the singular or plural. The terms "comprising," "including," "having," and any variations thereof, are intended to cover a non-exclusive inclusion; for example, a process, method, system, article, or apparatus that comprises a list of steps or modules (elements) is not limited to only those steps or elements but may include other steps or elements not expressly listed or inherent to such process, method, article, or apparatus. The terms "connected," "coupled," and the like in this application are not limited to physical or mechanical connections, but may include electrical connections, whether direct or indirect. The term "plurality" as used herein means greater than or equal to two. "and/or" describes an association relationship of an association object, meaning that there may be three relationships, e.g., "a and/or B" may mean: a exists alone, A and B exist together, and B exists alone. The terms "first," "second," "third," and the like, as used herein, are merely distinguishing between similar objects and not representing a particular ordering of objects.
The various techniques described herein may be applied, but are not limited to, simulating the microscopic morphology of various composite materials.
FIG. 1 is a flow chart of a method for simulating the micro-morphology of a composite material according to an embodiment of the present application, as shown in FIG. 1, the method includes the steps of:
step S110, constructing a phase field model based on a microscopic diffusion principle.
The phase field model is a mathematical model for solving the interface problem and is mainly applied to the field of solidification dynamics. The principle of microscopic diffusion indicates that the state of atoms in the composite material changes from disorder to order after solid solution diffusion.
By constructing a phase field model based on a microscopic diffusion principle, researching the evolution process of microscopic morphology in the solid solution precipitation process of the composite material according to the phase field model, and optimizing the structural performance of the composite material according to a research result.
Step S120, obtaining a microscopic diffusion equation and current process parameters of the composite material.
The Cahn-hillard diffusion equation in the form of discrete lattice points may be obtained as the microscopic diffusion equation, and other microscopic diffusion equations may be obtained, which is not limited in this embodiment.
Step S130, inputting the current process parameters into the phase field model to obtain interatomic interaction potential data corresponding to the current process parameters.
And step S140, obtaining the atomic occupation information in the composite material according to the interatomic interaction potential data and the microscopic diffusion equation.
The atomic occupancy information represents the occupancy probability value for each atom in the composite. By inputting the interatomic interaction potential data into the microscopic diffusion equation, atomic occupancy information in the composite material can be obtained.
And step S150, obtaining a simulation result of the micro-morphology of the composite material according to the atomic occupation information.
The atomic occupancy information is used to quantitatively characterize the distribution of each atom in the composite.
Through the steps S110 to S150, a phase field model based on a microscopic diffusion principle is constructed, current process parameters are input into the phase field model, interatomic interaction potential corresponding to the current process parameters is obtained, the interatomic interaction potential is reversely substituted into a microscopic diffusion equation to obtain atomic occupation information in the composite material, and therefore an evolution process of microscopic morphology in a composite material precipitation process is simulated through the atomic occupation information, and a simulation result of the microscopic morphology of the composite material is obtained. According to the method and the device, the relationship between the technological parameters and the interatomic interaction potential is established, so that the change rule of the interatomic interaction potential along with the current technological parameters is conveniently analyzed, errors caused by the interatomic interaction potential of fixed experience on simulation results are eliminated, the accuracy of the simulation results is improved, and the problem that the microscopic morphology of the composite material cannot be accurately simulated in the related technology is solved.
Fig. 2 is a flowchart of constructing a phase field model according to an embodiment of the present application, as shown in fig. 2, where the flowchart includes the following steps:
step S210, a phase field model is constructed by taking the technological parameters of the composite material as input parameters and the interatomic interaction potential in the composite material as output parameters.
Step S220, determining constraint conditions of the phase field model according to the microscopic diffusion principle.
Through the steps S210 to S220, a phase field model is constructed with the process parameter as an input parameter and the interatomic interaction potential as an output parameter, so that interatomic interaction potential data corresponding to the current process parameter can be obtained directly through the phase field model. According to the method, the problem of simulating the micro-morphology of the composite material is converted into the mathematical problem, and more accurate interatomic interaction potential data are obtained through calculation, so that the accuracy of a simulation result can be further improved. Meanwhile, interatomic interaction potential data can be obtained through a phase field model in one step, so that a complex calculation process is omitted, and the data processing efficiency is improved.
In some of these embodiments, the microscopic diffusion equation describes the atomic configuration and constructive topographical features with the probability of atoms occupying the sites of each lattice as field variables.
From the Onsager diffusion equation, the rate of change of the probability of occupying an atom at position r is proportional to the thermodynamic driving force, namely:
wherein L (r-r ') represents a constant related to the probability of occupation of atoms from the position r to the position r' per unit time, T represents temperature, k B Represents the Boltzmann constant, c 0 Representing the average concentration of the matrix, F representing the total free energy of the system, and P (r, t) representing the occupancy probability function.
In some of these embodiments, the process parameters include temperature, atomic concentration, and order of the composite material.
Wherein the atomic concentration represents the concentration of each atom in the composite material. The degree of order refers to the degree of order of atoms in the composite material and may also be referred to as a long program parameter, or an order parameter.
It should be noted that, a connection between the temperature, the atomic concentration and the order degree of the composite material and the interatomic interaction potential can be established, a change rule of the interatomic interaction potential along with the temperature, the atomic concentration and the order degree is observed and analyzed, and appropriate process parameters are set according to the change rule and the simulation result so as to optimize the structural performance of the composite material.
In some of these embodiments, fig. 3 is a flowchart of determining constraints of a phase field model according to an embodiment of the present application, and as shown in fig. 3, the flowchart includes the following steps:
In step S310, the composite material is divided into a plurality of crystal lattices, and positions of the plurality of crystal lattices are acquired.
In step S320, a first mapping relationship between the probability of occupying each atom at each position and the interaction potential between atoms is obtained according to the brix incompatibility principle.
The first mapping relation between the occupied probability value P (r) of the atoms at the position r and the interaction potential between the atoms can be obtained according to the solid solution diffusion principle.
Specifically, for binary solid solutions, the degree of order is 1 in a completely ordered state and 0 in a completely disordered state, and then the occupied probability value of atoms accords with the Brix incompatibility principle. That is, there are only two cases of the occupancy probability value at each atom at each position r, namely: for an atom, if the atom completely occupies a position r, the occupancy rate value of the atom at the position r is 1; if the atom does not occupy the position r, the occupancy value of the atom at the position r is 0, i.e. the occupancy probability value P (r) of the atom at the position r obeys the fermi-dirac equation:
wherein μ represents an interatomic chemical potential, k B Represents the erzmann constant, T represents the temperature,
represents the potential energy induced by all atoms at position r, and is related to temperature and atomic concentration.
In the average field, the potential energy induced by all atoms at position r can be approximated as:
wherein P (r) represents the occupancy value of each atom at position r,
representing the reciprocal potential of the transition of an atom between position r and position r'.
If the binary solid solution includes two atoms, an a atom and a B atom, then the reciprocal potential of the transition of the atoms between positions r and r' can be expressed as:
According to the formula (2) and the formula (3), a first mapping relation between the occupancy value of each atom at the position r and the interaction potential between atoms can be obtained:
wherein μ represents an interatomic chemical potential, k B Representing the Lzmann constant, T representing the temperature, P (r) representing the occupancy value of each atom at position r,
representing the reciprocal potential of the transition of an atom between position r and position r'.
Step S330, according to the static concentration wave theory of ordered-unordered transformation, a second mapping relationship between the occupation probability of each atom at each position and the technological parameters is obtained.
In the static concentration wave theory of order-disorder transition, the occupancy probability value P (r) of an atom at a position r can be expressed as:
P(r)＝c+∑η s E s (r) (6)
Wherein eta s Representing degree of order, E s (r) represents a function related to lattice symmetry,
γ s as a coefficient, c represents an atomic concentration.
Step S340, calculating a third mapping relationship between the technological parameter and the interaction potential between atoms according to the microscopic diffusion principle, the first mapping relationship and the second mapping relationship.
The principle of microscopic diffusion indicates that the state of atoms in the composite material changes from disorder to order after solid solution diffusion.
Since the occupation probability value P (r) of the atoms at the position r in the first mapping relationship is obtained according to the solid solution diffusion principle, and the occupation probability value P (r) of the atoms at the position r in the second mapping relationship is obtained according to the static concentration wave theory of ordered-disordered transition, the third mapping relationship between the process parameters and the interatomic interaction potential can be obtained according to the microscopic diffusion principle, the first mapping relationship and the second mapping relationship.
Specifically, a third mapping relationship between the process parameter and the interatomic interaction potential can be obtained according to the formula (5) and the formula (6):
wherein μ represents an interatomic chemical potential, k B Represents the Lzmann constant, T represents the temperature, eta s Representing degree of order, E s (r) represents the value of the space occupying rate of atoms at the position r, c represents the concentration of atoms, and t-1 represents the non-zero vector k in the lattice structure of the composite material s V (k) represents the Fourier transform of the interatomic potential,
and step S350, obtaining constraint conditions of the phase field model according to the third mapping relation.
Dividing the composite material into a plurality of crystal lattices through the steps S310 to S350, and obtaining positions of the crystal lattices; according to the microscopic diffusion principle, the first mapping relation and the second mapping relation, calculating to obtain a third mapping relation between the technological parameters and the interaction potential among atoms; and obtaining constraint conditions of the phase field model according to the third mapping relation. In this embodiment, the mapping relationship between the technological parameters and the interatomic interaction potential is established, so as to obtain interatomic interaction potential data according to the coupling temperature field, concentration field, order degree and micro-diffusion principle, and then the atomic occupation information is obtained according to the interatomic interaction potential data and the micro-diffusion equation, so that the influence rule of the temperature field, the concentration field and the order degree on the time-shaping and diffusion composite process can be analyzed. By adopting the method, the experimental trial-and-error can be reduced, so that the structural performance of the composite material can be optimized.
In some of these embodiments, if the composite material has a lattice structure of type L1 0 The structure can be based on L1 0 The value of the occupancy rate of atoms at position r in the structure simplifies the third mapping.
L1 is 0 The structure is one of the superlattice structures.
Specifically, the occupancy value of an atom at position r can be expressed as:
at L1 0 In the structure, E (r) can only take 1/2 or-1/2, so the formula (7) can be expressed as follows:
and (3) carrying out simultaneous solving on the formula (9) and the formula (10), so as to obtain a simplified third mapping relation:
wherein k is B Represents the Lzmann constant, T represents the temperature, eta represents the order, c represents the atomic concentration, V (k) 0 ) Representing the fourier transform form of the interatomic action potential.
In some embodiments, fig. 4 is a flowchart of obtaining constraint conditions of a phase field model according to a third mapping relationship in the embodiments of the present application, as shown in fig. 4, where the flowchart includes the following steps:
in step S410, the lattice structure type of the composite material is determined.
In step S420, a numerical relationship between a plurality of non-zero vectors in the lattice structure of the composite material is determined according to the lattice structure type.
If the lattice structure type of the composite material is L1 0 Structure, then the non-zero vector k in the composite lattice structure 0 Non-zero vector k z Equal and
in step S430, an expression of the simplified interatomic interaction potential is obtained according to the numerical relationship and the expression of the interatomic interaction potential.
Specifically, the numerical relationship is to be taken into the form of an interatomic interaction potential expression in fourier form
In (1), the following steps are obtained:
let V 1 ＝W 1 ，V 2 ＝W 2 ，V 3 ＝W 3 ，V 4 ＝W 4 Wherein W is 1 、W 2 、W 3 、W 4 The first adjacent interatomic interaction potential, the second adjacent interatomic interaction potential, the third adjacent interatomic interaction potential and the fourth adjacent interatomic interaction potential are respectively, and other adjacent actions in the equation are ignored to obtain the expression of the simplified interatomic interaction potential:
v(k 0 )＝-4*W 1 (12)
wherein W1 is the interaction potential between the atoms of the first neighbor.
Step S440, according to the simplified expression of the interaction potential between atoms and the third mapping relation, a fourth mapping relation between the technological parameter and the interaction potential between the atoms of the first neighbor is obtained, and the fourth mapping relation is used as a constraint condition of the phase field model.
By taking the reduced expression of the interatomic interaction potential into the third mapping, a fourth mapping between the process parameter and the interatomic interaction potential of the first neighbor can be obtained.
Through the steps S410 to S440, the interatomic interaction potential is simplified, and according to the simplified expression and the third mapping relationship of the interatomic interaction potential, a fourth mapping relationship between the process parameter and the interatomic interaction potential of the first neighboring atom is obtained, and the fourth mapping relationship is used as a constraint condition of the phase field model. According to the embodiment, the interatomic interaction potential is simplified, so that the constraint condition of the phase field model with a simpler form can be obtained, and the data processing efficiency can be improved.
In some of these embodiments, the reduced interatomic interaction potential expression is included in the reduced third mapping relationship to obtain a fourth mapping relationship between the process parameter and the first neighboring interatomic interaction potential.
Specifically, the fourth mapping relationship between the process parameter and the interaction potential between the first neighboring atoms can be obtained by taking the formula (11) into the formula (10):
wherein, k is B Represents the Lzmann constant, T represents the temperature, eta represents the degree of order, c represents the atomic concentration, W 1 Representing the first neighboring interatomic interaction potential.
In some embodiments, fig. 5 is a flowchart of a simulation result of obtaining a micro-morphology of a composite material according to atomic occupation information in the embodiments of the present application, and as shown in fig. 5, the flowchart includes the following steps:
step S510, converting the atomic occupation information into atomic morphology information of real space.
And step S520, simulating the microscopic morphology in the composite material precipitation process according to the atomic morphology information to obtain a simulation result.
The steps S510 to S520 convert the mathematical data into the atomic morphology information in the actual application scene by converting the atomic occupancy information into the atomic morphology information in the real space, so that the simulation result is particularly higher in reliability, the accuracy of the simulation result is improved, and the atomic morphology evolution diagram and the subsequent atomic occupancy analysis are conveniently drawn.
In some embodiments, fig. 6 is a flowchart of converting atomic occupancy information into atomic morphology information of real space according to an embodiment of the present application, and as shown in fig. 6, the flowchart includes the following steps:
in step S610, the occupation probability value of each atom in the composite material is classified into a plurality of levels.
Step S620, determining the representation of each level occupancy value.
Different levels of occupancy probability values can be distinguished through different colors, and different levels of occupancy probability values can be distinguished through the brightness degree of the same color.
Step S630, according to the occupation probability value and the expression form of each atom in the composite material, obtaining the atomic morphology information.
Through the steps S610 to S630, the occupation probability value of each atom in the composite material is divided into a plurality of levels, and the representation form of the occupation probability value of each level is determined, so as to distinguish the occupation probability values of different levels, and the atomic morphology information is enabled to have a layering sense, so that the accuracy of the simulation result can be further improved.
In some embodiments, a graph of the change between the process parameter and the interatomic potential is plotted from the current process parameter and interatomic potential data corresponding to the current process parameter.
Fig. 7a is a graph showing the change between the temperature and the interatomic potential in the embodiment of the present application, and as shown in fig. 7a, the interatomic potential increases with the increase of the temperature when the concentration and the order of atoms are unchanged. Fig. 7c is a graph showing the change between the concentration of atoms and the interatomic potential in the embodiment of the present application, and as shown in fig. 7c, the interatomic potential increases with the increase of the concentration of atoms when the degree of order and the temperature are unchanged. Fig. 7c is a graph showing the change between the order and the interatomic potential in the embodiment of the present application, and as shown in fig. 7c, the interatomic potential increases with the increase of the order when the atomic concentration and the temperature are unchanged.
In some of these embodiments, the microscopic topography evolution during the precipitation of the composite is plotted from the atomic occupancy information in the composite.
For example, under the process conditions of 900 ℃ and 0.95 degree of order, the composite Ni is obtained 0.75 Al 0.083 Cr 0.167 Atomic occupation information in the precipitation process, and drawing a microscopic morphology evolution diagram in the composite material precipitation process. FIG. 8 is a deposition morphology diagram of a schematic diagram of a microstructure evolution diagram in a composite deposition process in an embodiment of the present application, as shown in FIG. 8, wherein FIG. a is a schematic diagram of a microstructure of a composite when a current time step is 0; FIG. b is a schematic diagram of the microscopic morphology of the composite material at a current time step of 2000; FIG. c is a schematic diagram of the microscopic morphology of the composite material when the current time step is 5000; and d is a microscopic morphology schematic diagram of the composite material when the current time step is 10000.
According to the embodiment, a microscopic morphology evolution diagram in the composite material precipitation process is drawn according to the atomic occupation information in the composite material. The influence of the composite material precipitation process, the time step, the degree of order, the atomic concentration and the interatomic interaction potential on the composite material microscopic morphology can be observed by analyzing the microscopic morphology evolution diagram in the composite material precipitation process.
The embodiments of the present application are described and illustrated below by means of preferred embodiments.
FIG. 9 is a flowchart of a method for simulating a composite microstructure according to a preferred embodiment of the present application, as shown in FIG. 9, the method for simulating a composite microstructure includes the steps of:
step S910, a phase field model is constructed by taking the technological parameters of the composite material as input parameters and the interatomic interaction potential in the composite material as output parameters, and the constraint condition of the phase field model is determined according to the microscopic diffusion principle.
Step S920, obtaining a microscopic diffusion equation and current process parameters of the composite material.
Step S930, inputting the current process parameters into the phase field model to obtain interatomic interaction potential data corresponding to the current process parameters.
And step S940, obtaining the atomic occupation information in the composite material according to the interatomic interaction potential data and the microscopic diffusion equation.
Step S950, converting the atomic occupation information into atomic morphology information of a real space, and simulating the microscopic morphology in the composite material precipitation process according to the atomic morphology information to obtain a simulation result.
It should be noted that the steps illustrated in the above-described flow or flow diagrams of the figures may be performed in a computer system, such as a set of computer-executable instructions, and that, although a logical order is illustrated in the flow diagrams, in some cases, the steps illustrated or described may be performed in an order other than that illustrated herein. For example, with reference to fig. 3, the execution sequence of step S320 and step S330 may be interchanged, i.e., step S320 may be executed first, and then step S330 may be executed; step S330 may be performed first, and then step S320 may be performed.
The method embodiment provided in this embodiment may be executed in a terminal, a computer or a similar computing device. Taking the operation on the terminal as an example, fig. 10 is a block diagram of the hardware structure of the terminal of the simulation method of the micro morphology of the composite material according to the embodiment of the present application. As shown in fig. 10, the terminal 100 may include one or more processors 102 (only one is shown in fig. 10) (the processor 102 may include, but is not limited to, a microprocessor MCU or a processing device such as a programmable logic device FPGA) and a memory 104 for storing data, and optionally, a transmission device 106 for communication functions and an input-output device 108. It will be appreciated by those skilled in the art that the structure shown in fig. 10 is merely illustrative and is not intended to limit the structure of the terminal. For example, terminal 100 may also include more or fewer components than shown in fig. 10, or have a different configuration than shown in fig. 10.
The memory 104 may be used to store a computer program, for example, a software program of application software and a module, such as a computer program corresponding to a simulation method of a micro-morphology of a composite material in the embodiments of the present application, and the processor 102 executes the computer program stored in the memory 104, thereby performing various functional applications and data processing, that is, implementing the above-mentioned method. Memory 104 may include high-speed random access memory, and may also include non-volatile memory, such as one or more magnetic storage devices, flash memory, or other non-volatile solid-state memory. In some examples, memory 104 may further include memory located remotely from processor 102, which may be connected to terminal 100 via a network. Examples of such networks include, but are not limited to, the internet, intranets, local area networks, mobile communication networks, and combinations thereof.
The transmission device 106 is used to receive or transmit data via a network. The above-described network specific examples may include a wireless network provided by a communication provider of the terminal 100. In one example, the transmission device 106 includes a network adapter (Network Interface Controller, simply referred to as NIC) that can connect to other network devices through a base station to communicate with the internet. In one example, the transmission device 106 may be a Radio Frequency (RF) module, which is configured to communicate with the internet wirelessly.
The embodiment also provides a device for simulating the micro-morphology of the composite material, which is used for realizing the embodiment and the preferred embodiment, and is not described again. As used below, the terms "module," "unit," "sub-unit," and the like may be a combination of software and/or hardware that implements a predetermined function. While the means described in the following embodiments are preferably implemented in software, implementation in hardware, or a combination of software and hardware, is also possible and contemplated.
FIG. 11 is a block diagram of a device for simulating the micro-morphology of a composite material according to an embodiment of the present application, as shown in FIG. 11, the device comprising:
a model building module 1110 for building a phase field model based on the principle of microscopic diffusion;
a data acquisition module 1120 for acquiring a microscopic diffusion equation and current process parameters of the composite material;
a first processing module 1130, configured to input current process parameters into the phase field model, to obtain interatomic interaction potential data corresponding to the current process parameters;
the second processing module 1140 is configured to obtain atomic occupation information in the composite material according to the interatomic interaction potential data and the microscopic diffusion equation;
The morphology simulation module 1150 is configured to obtain a simulation result of the composite microstructure according to the atomic occupation information.
In some of these embodiments, the model building module 1110 includes a modeling unit and a determination unit, wherein:
and the modeling unit is used for constructing a phase field model by taking the technological parameters of the composite material as input parameters and taking the interatomic interaction potential in the composite material as output parameters.
And the determining unit is used for determining the constraint condition of the phase field model according to the microscopic diffusion principle.
In some of these embodiments, the determining unit comprises a scoring subunit, a first acquisition subunit, a second acquisition subunit, a computing subunit, and a constraint determining subunit, wherein:
and the dividing subunit is used for dividing the composite material into a plurality of crystal lattices and acquiring positions of the crystal lattices.
The first obtaining subunit is configured to obtain a first mapping relationship between the probability of occupation of each atom at each position and the interaction potential between atoms according to the brix incompatibility principle.
The second obtaining subunit is configured to obtain a second mapping relationship between the occupation probability of each atom at each position and the process parameter according to the static concentration wave theory of ordered-disordered transition.
And the calculating subunit is used for calculating a third mapping relation between the technological parameter and the interaction potential between atoms according to the microscopic diffusion principle, the first mapping relation and the second mapping relation.
And the constraint determining subunit is used for obtaining constraint conditions of the phase field model according to the third mapping relation.
In some of these embodiments, the constraint determination subunit is further configured to determine a lattice structure type of the composite material; determining a numerical relationship between a plurality of non-zero vectors in the lattice structure of the composite material according to the type of the lattice structure; obtaining an expression of the simplified interatomic interaction potential according to the numerical relation and the expression of the interatomic interaction potential; and obtaining a fourth mapping relation between the technological parameter and the interaction potential between the first adjacent atoms according to the simplified expression of the interaction potential between the atoms and the third mapping relation, and taking the fourth mapping relation as a constraint condition of the phase field model.
In some of these embodiments, the process parameters include temperature, atomic concentration, and order of the composite material.
In some of these embodiments, the topography modeling module 1150 includes an information conversion unit and a topography modeling unit, wherein:
and the information conversion unit is used for converting the atomic occupation information into atomic morphology information of a real space.
The morphology simulation unit is used for simulating the microscopic morphology in the composite material precipitation process according to the atomic morphology information to obtain a simulation result.
In some of these embodiments, the information conversion unit is further configured to divide the occupancy probability value of each atom in the composite material into a plurality of levels; determining the expression form of each level occupancy rate value; and obtaining the atomic morphology information according to the occupation probability value and the appearance form of each atom in the composite material.
The above-described respective modules may be functional modules or program modules, and may be implemented by software or hardware. For modules implemented in hardware, the various modules described above may be located in the same processor; or the above modules may be located in different processors in any combination.
The present embodiment also provides an electronic device comprising a memory having stored therein a computer program and a processor arranged to run the computer program to perform the steps of any of the method embodiments described above.
Optionally, the electronic apparatus may further include a transmission device and an input/output device, where the transmission device is connected to the processor, and the input/output device is connected to the processor.
Alternatively, in the present embodiment, the above-described processor may be configured to execute the following steps by a computer program:
s1, constructing a phase field model based on a microscopic diffusion principle;
s2, acquiring a microscopic diffusion equation and current technological parameters of the composite material;
s3, inputting the current process parameters into a phase field model to obtain interatomic interaction potential data corresponding to the current process parameters;
s4, obtaining the atomic occupation information in the composite material according to the interatomic interaction potential data and the microscopic diffusion equation;
s5, according to the atomic occupation information, a simulation result of the micro-morphology of the composite material is obtained.
It should be noted that, specific examples in this embodiment may refer to examples described in the foregoing embodiments and alternative implementations, and this embodiment is not repeated herein.
In addition, in combination with the simulation method of the micro-morphology of the composite material in the above embodiment, the embodiment of the application can be realized by providing a storage medium. The storage medium has a computer program stored thereon; the computer program when executed by a processor implements a method of simulating the microcosmic morphology of any of the composite materials of the above embodiments.
It should be understood by those skilled in the art that the technical features of the above-described embodiments may be combined in any manner, and for brevity, all of the possible combinations of the technical features of the above-described embodiments are not described, however, they should be considered as being within the scope of the description provided herein, as long as there is no contradiction between the combinations of the technical features.
The above examples merely represent a few embodiments of the present application, which are described in more detail and are not to be construed as limiting the scope of the invention. It should be noted that it would be apparent to those skilled in the art that various modifications and improvements could be made without departing from the spirit of the present application, which would be within the scope of the present application. Accordingly, the scope of protection of the present application is to be determined by the claims appended hereto.
Claims (10)
1. A method for simulating a microstructure of a composite material, comprising:
constructing a phase field model based on a microscopic diffusion principle;
dividing the composite material into a plurality of crystal lattices, and obtaining positions of the crystal lattices;
according to the Brix incompatibility principle, a first mapping relation between the occupation probability of each atom at each position and the interaction potential between the atoms is obtained;
obtaining a second mapping relation between the occupation probability of each atom at each position and the current technological parameters of the composite material according to the static concentration wave theory of ordered-disordered conversion;
according to the microscopic diffusion principle, the first mapping relation and the second mapping relation, a third mapping relation between the current technological parameter and the interatomic interaction potential is calculated;
Obtaining constraint conditions of the phase field model according to the third mapping relation;
acquiring a microscopic diffusion equation and the current process parameters;
inputting the current process parameters into the phase field model to obtain interatomic interaction potential data corresponding to the current process parameters;
obtaining atom occupation information in the composite material according to the interatomic interaction potential data and the microscopic diffusion equation;
and obtaining a simulation result of the micro-morphology of the composite material according to the atomic occupation information.
2. The method of claim 1, wherein said constructing a phase field model based on microscopic diffusion principles comprises:
and constructing a phase field model by taking the technological parameters of the composite material as input parameters and taking the interatomic interaction potential in the composite material as output parameters.
3. The method of claim 1, wherein the current process parameters include temperature, atomic concentration, and order of the composite material.
4. The method of claim 1, wherein the deriving constraints of the phase field model according to the third mapping relationship comprises:
determining the type of lattice structure of the composite material;
Determining a numerical relationship between a plurality of non-zero vectors in the composite lattice structure according to the lattice structure type;
obtaining an expression of the simplified interatomic interaction potential according to the numerical relation and the expression of the interatomic interaction potential;
and obtaining a fourth mapping relation between the current technological parameter and the interaction potential between the first adjacent atoms according to the simplified expression of the interaction potential between the atoms and the third mapping relation, and taking the fourth mapping relation as a constraint condition of the phase field model.
5. A method according to claim 3, wherein the atomic concentration represents the concentration of each atom in the composite material and the degree of order represents the degree of order of atoms in the composite material.
6. The method of claim 1, wherein obtaining a simulation result of the composite micro-morphology from the atomic occupancy information comprises:
converting the atomic occupation information into atomic morphology information of a real space;
and simulating the microscopic morphology in the precipitation process of the composite material according to the atomic morphology information to obtain a simulation result.
7. The method of claim 6, wherein the atomic occupancy information includes an occupancy probability value for each atom in the composite; the converting the atomic occupation information into the atomic morphology information of the real space comprises the following steps:
dividing the space occupying probability value of each atom in the composite material into a plurality of grades;
determining the expression form of each level occupancy rate value;
and obtaining the atomic morphology information according to the occupation probability value and the appearance form of each atom in the composite material.
8. A device for simulating the microscopic morphology of a composite material, comprising:
the model construction module is used for constructing a phase field model based on a microscopic diffusion principle;
the data acquisition module is used for acquiring a microscopic diffusion equation and current technological parameters of the composite material;
the first processing module is used for inputting the current process parameters into the phase field model to obtain interatomic interaction potential data corresponding to the current process parameters;
the second processing module is used for obtaining the atomic occupation information in the composite material according to the interatomic interaction potential data and the microscopic diffusion equation;
The morphology simulation module is used for obtaining a simulation result of the microscopic morphology of the composite material according to the atomic occupation information; the model building module further comprises a determining unit, wherein the determining unit is used for dividing the composite material into a plurality of crystal lattices and acquiring positions of the crystal lattices;
according to the Brix incompatibility principle, a first mapping relation between the occupation probability of each atom at each position and the interaction potential between the atoms is obtained;
obtaining a second mapping relation between the occupation probability of each atom at each position and the current technological parameters according to the static concentration wave theory of ordered-unordered transformation;
according to the microscopic diffusion principle, the first mapping relation and the second mapping relation, a third mapping relation between the current technological parameter and the interatomic interaction potential is calculated;
and obtaining constraint conditions of the phase field model according to the third mapping relation.
9. An electronic device comprising a memory and a processor, characterized in that the memory has stored therein a computer program, the processor being arranged to run the computer program to perform a method of simulating a composite micro-morphology according to any one of claims 1 to 7.
10. A storage medium having a computer program stored therein, wherein the computer program is arranged to perform the method of simulating a composite material micro-morphology according to any one of claims 1 to 7 when run.
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