Alloy melt refining and deoxidizing method and system based on coordination number

Abstract

The invention provides an alloy melt refining deoxidation method based on coordination number, which comprises the following steps: S1, setting interaction parameters of active elements and oxygen and exchange Gibbs energy, and calculating to obtain activity coefficients of the active elements [M] and oxygen [O] in an alloy melt; s2, constructing an active element [M]-oxygen [O] balance model according to the activity coefficient; s3, setting a weight factor according to the parameters of the Fe molecular pair; and S4, according to the weight factors and the balance model, an alloy melt refining deoxidation model is constructed, and deoxidation treatment is conducted on the alloy melt. The method is composed of the WIPF sub-model and the MQM sub-model, a weight factor Qi calculation method based on the coordination number Ni is innovatively provided, quantitative calculation of random mixing and short-range ordered distribution of components in the melt is achieved, and the problem that the deoxidation efficiency is affected due to inaccurate calculation caused by the difference between the extreme hypothesis of a single model and the actual situation of the melt is solved.

Description

Technical Field

[0001] The invention relates to the field of deoxidation equilibrium thermodynamics, in particular to a method for refining and deoxidizing an alloy melt based on coordination number, and in particular to a method for refining and deoxidizing an alloy melt based on coordination number. Background Art

[0002] Oxygen has a strong affinity with iron and can be well dissolved in molten steel. If the dissolved oxygen in the steel is not removed, carbon and oxygen are prone to segregation and concentration during the solidification process. This will lead to secondary oxidation of carbon, the formation of carbon monoxide bubbles in the steel, which will cause the steel to boil, increase the inhomogeneity and porosity of the steel, and cause irreversible and serious damage. Therefore, the molten steel needs to be purified.

[0003] The deoxidation thermodynamic equilibrium diagram is one of the important references for the formulation of the deoxidation process, and is directly related to the deoxidation capacity and limit. However, the calculation of the current deoxidation thermodynamic equilibrium diagram depends on the assumptions of the model and the selection of parameters. Even under the same model, different experimenters will have different thermodynamic equilibrium calculations for the same system. In addition, in order to facilitate mathematical calculations, the WIPF (Wagner Interaction Parameter Formalism) model assumes that all atoms in the melt are randomly mixed, which overestimates the configuration entropy of the components; the MQM (Modified Quasichemical Model) model takes into account the short-range order of liquid solutions in a wider concentration range, and uses an approximate method to model, but the assumption of full molecular pairs is also inconsistent with reality. With the increasingly urgent need for digital and intelligent upgrading of the steel industry in recent years, this problem needs to be solved more and more urgently.

[0004] The Chinese patent document with publication number CN118321172A discloses a method for preparing a deoxidizer, which relates to the field of metallurgical technology, and includes: step 1: pre-treating the raw materials for preparing the deoxidizer, and the pre-treatment includes: screening pre-treatment. Step 2: weighing the raw materials for preparing the deoxidizer according to the weight ratio; step 3: putting the raw materials for preparing the deoxidizer weighed in step 2 into a mixing device for mixing to obtain a mixture; step 4: inputting the mixture into a molding device for pressing and molding. The screening pre-treatment makes the particle size of the raw materials of each deoxidizer within the corresponding preset particle size range to ensure the mixing effect. The present invention also ensures the mixing effect by testing the mixed raw materials, and pre-pressing the mixed raw materials before batch pressing to determine the mixed raw materials with the appropriate weight for a single pressing. The invention integrates the various quality control steps of the raw materials in the above-mentioned preparation process to ensure the quality of the final molded deoxidizer. The screening process of this patent is complicated, and deoxidation treatment cannot be carried out in batches.

[0005] Therefore, a method for alloy melt refining and deoxidation based on coordination number is needed. Summary of the invention

[0006] In view of the defects in the prior art, the object of the present invention is to provide a method and system for refining and deoxidizing an alloy melt based on coordination number.

[0007] According to the present invention, a method for refining and deoxidizing an alloy melt based on coordination number is provided, comprising:

[0008] Step S1: setting the interaction parameters between active elements and oxygen and the exchange Gibbs energy, and calculating the activity coefficients of active elements [M] and oxygen [O] in the alloy melt;

[0009] Step S2: constructing an active element [M]-oxygen [O] equilibrium model based on the activity coefficient;

[0010] Step S3: setting weight factors according to the parameters of the Fc molecule pair;

[0011] Step S4: constructing an alloy melt refining and deoxidation model according to the weight factor and the equilibrium model, and performing deoxidation treatment on the alloy melt.

[0012] Preferably, including:

[0013] Strong interacting elements i that form Fe-i molecular pairs with Fe include Cr, Al, and O.

[0014] Preferably, step S2 comprises:

[0015] Combining the WIPF model and the MQM model, the active element [M]-oxygen [O] balance model is established as follows:

[0016]

[0017] in, and are the mass fractions of oxygen [O] and active elements [M] in the melt calculated by the WIPF model, respectively; m represents the stoichiometric number of active elements in the oxidation products; n represents the stoichiometric number of oxygen in the oxidation products. and are the mole fractions of oxygen [O] and active elements [M] in the melt calculated by the MQM model, respectively, and f [O] and f [M] are the activity coefficients of oxygen [O] and active elements [M] in the melt at a standard concentration of 1wt.%, γ [O] and γ [M] are the activity coefficients of oxygen [O] and active elements [M] in the melt when the pure substances are used as standard states, is the activity of the oxidation product, K1 and K2 are the equilibrium constants of the deoxygenation reaction.

[0018] Preferably, step S3 includes:

[0019] Step S3.1: Obtaining atomic pair correlation functions of Fe-i binary liquid alloy;

[0020] Step S3.2: Perform Fourier transformation and integration of the atomic pair correlation function to obtain the coordination number N of element i in the Fe-i binary system i ;

[0021] Step S3.3: Calculate the weight factor Q i :

[0022] Q i =∑ i (N i *x i );

[0023] N i is the coordination number of Fe-i molecular pairs formed with Fe; x i is the mole fraction of i.

[0024] Preferably, step S4 comprises:

[0025] Step S4.1: Establishing alloy melt refining and deoxidation model:

[0026]

[0027] in, is the mass fraction of oxygen in the alloy melt refining and deoxidation model, M O The molar mass of oxygen is 15.99;

[0028] Step S4.2: According to the alloy melt refining and deoxidation model, oxygen in the alloy melt is removed and deoxidation treatment is performed.

[0029] According to the present invention, a system for refining and deoxidizing alloy melt based on coordination number is provided, comprising:

[0030] Module M1: Set the interaction parameters between active elements and oxygen and the exchange Gibbs energy, and calculate the activity coefficients of active elements [M] and oxygen [O] in the alloy melt;

[0031] Module M2: Construct active element [M]-oxygen [O] balance model based on activity coefficient;

[0032] Module M3: Setting weight factors according to the parameters of Fe molecule pairs;

[0033] Module M4: Based on the weight factors and the balance model, a model for alloy melt refining and deoxidation is constructed to deoxidize the alloy melt.

[0034] Preferably, including:

[0035] Strong interacting elements i that form Fe-i molecular pairs with Fe include Cr, Al, and O.

[0036] Preferably, module M2 comprises:

[0037] Combining the WIPF model and the MQM model, the active element [M]-oxygen [O] balance model is established as follows:

[0038]

[0039] in, and are the mass fractions of oxygen [O] and active elements [M] in the melt calculated by the WIPF model, respectively; m represents the stoichiometric number of active elements in the oxidation products; n represents the stoichiometric number of oxygen in the oxidation products. and are the mole fractions of oxygen [O] and active elements [M] in the melt calculated by the MQM model, respectively, and f [O] and f [M] are the activity coefficients of oxygen [O] and active elements [M] in the melt at a standard concentration of 1wt.%, γ [O] and γ [M] are the activity coefficients of oxygen [O] and active elements [M] in the melt when the pure substances are used as standard states, is the activity of the oxidation product, K1 and K2 are the equilibrium constants of the deoxygenation reaction.

[0040] Preferably, module M3 comprises:

[0041] Module M3.1: Obtain atomic pair correlation functions of Fe-i binary liquid alloy;

[0042] Module M3.2: Fourier transform and integrate the atomic pair correlation function to obtain the coordination number N of element i in the Fe-i binary system i ;

[0043] Module M3.3: Calculate the weight factor Q i :

[0044] Q i =∑ i (N i *x i );

[0045] N i is the coordination number of Fe-i molecular pairs formed with Fe; x i is the mole fraction of i.

[0046] Preferably, module M4 comprises:

[0047] Module M4.1: Establishing alloy melt refining and deoxidation model:

[0048]

[0049] in, is the mass fraction of oxygen in the alloy melt refining and deoxidation model, M O The molar mass of oxygen is 15.99;

[0050] Module M4.2: According to the alloy melt refining and deoxidation model, remove oxygen from the alloy melt and perform deoxidation treatment.

[0051] Compared with the prior art, the present invention has the following beneficial effects:

[0052] 1. The present invention is more practical. Due to the introduction of weight factors, the two states of molecular pairs and random distribution are coupled, which avoids the overly extreme assumptions of traditional models and quantitatively describes the melt state.

[0053] 2. The algorithm of the present invention is brief and requires little data. It only needs to use the interaction parameters and the exchange Gibbs energy data to calculate by combining the WIPF and MQM models. The algorithm is brief, easy to operate, and has great potential for promotion and application.

[0054] 3. The present invention has wide applicability. The new deoxidation method can be applied to all alloy melts. Both low alloy melts and high alloy melts can achieve balanced deoxidation treatment of the alloys. BRIEF DESCRIPTION OF THE DRAWINGS

[0055] Other features, objects and advantages of the present invention will become more apparent from the detailed description of non-limiting embodiments made with reference to the following drawings:

[0056] Figure 1 This is a schematic flow diagram of a method for alloy melt refining and deoxidation based on coordination number according to the present invention;

[0057] Figure 2 This is a schematic flow chart of a method for alloy melt refining and deoxidation based on coordination number according to Example 1 of the present invention;

[0058] Figure 3 This is a comparison diagram of the deoxidation thermodynamic results of Example 2 of the present invention applied to the Fe-Al-O system;

[0059] Figure 4 This is a comparison chart of the deoxidation thermodynamic results of Example 3 of the present invention applied to the Fe-Cr-O system. DETAILED DESCRIPTION

[0060] The present invention is described in detail below in conjunction with specific embodiments. The following embodiments will help those skilled in the art to further understand the present invention, but are not intended to limit the present invention in any form. It should be noted that, for those of ordinary skill in the art, several changes and improvements can also be made without departing from the concept of the present invention. These all belong to the protection scope of the present invention.

[0061] The present invention discloses a method for alloy melt refining and deoxidation based on coordination number. The method calculates the WIPF model and MQM model equations based on interaction parameters and exchange Gibbs energy as basic data, and performs the latest combined calculation to make deoxidation more accurate, providing a reference for the thermodynamic calculation of deoxidation of actual alloy melts. A scientific algorithm is used to calculate the thermodynamic deoxidation equilibrium to form a mathematical model; the deoxidation equilibrium of the alloy melt can be calculated accurately and quickly, solving the long-standing problem of unreasonable assumptions and inaccurate calculations of thermodynamic models.

[0062] To achieve the above object, the present invention provides a method for refining and deoxidizing an alloy melt based on coordination number, comprising: step S1, selecting interaction parameters between active elements and oxygen and exchange Gibbs energy, and calculating the activity coefficients of active elements [M] and oxygen [O] in the alloy melt; step S2, based on the activity coefficients, calculating the active element [M]-oxygen [O] equilibrium equation in the WIPF and MQM models, the formula is as follows: Where m represents the stoichiometric number of the active element in the oxidation product; n represents the stoichiometric number of the oxygen element in the oxidation product. and are the mass fractions of oxygen [O] and active elements [M] in the melt calculated by the WIPF model, and are the mole fractions of oxygen [O] and active elements [M] in the melt calculated by the MQM model, respectively, and f [O] and f [M] are the activity coefficients of oxygen [O] and active elements [M] in the melt at a standard concentration of 1wt.%, γ [O] and γ [M] are the activity coefficients of oxygen [O] and active elements [M] in the melt when the pure substances are used as standard states, is the activity of the oxidation product, K1 and K2 are the equilibrium constants of the deoxidation reaction; Step S3, based on the coordination number N of the Fe-i molecular pair formed with Fe i and mole fraction x i Calculate the weight factor Q i =∑ i (N i *x i ); Step S4, a new alloy melt refining and deoxidation calculation equation, specifically as follows: in, is the mass fraction of oxygen in the new deoxygenation calculation equation; M O is the molar mass of oxygen, 15.99.

[0063] Furthermore, in step S1, the types of elements in the alloy melt are fully considered, such as the strong interaction elements i that form Fe-i molecular pairs with Fe, such as Cr, Al, O, etc.

[0064] Furthermore, the step S3 comprises the following specific steps: S3-1, obtaining the atomic pair correlation function of the Fe-i binary liquid alloy based on XRD diffraction analysis or molecular dynamics simulation; S3-2, performing Fourier transformation and integration on the atomic pair correlation function to obtain the coordination number N of the i element in the Fe-i binary system. i .

[0065] The present invention also provides an application of a method for alloy melt refining and deoxidation based on coordination number, and applies the above deoxidation method to Fe-Al-O and Fe-Cr-O systems.

[0066] The present invention provides a method for refining and deoxidizing an alloy melt based on coordination number. The method uses the activity interaction coefficient and the exchange Gibbs energy, which are easily obtained and closely related to other thermodynamic properties, as basic data, adopts the activity calculation relationship to obtain the WIPF and MQM model equations, and constructs a new deoxidation relationship. The weight factor is optimized in combination with the composition characteristics of the alloy melt.

[0067] In order to make the technical means, creative features, objectives and effects achieved by the present invention easy to understand, the present invention is further explained below in conjunction with specific implementation methods.

[0068] Example 1

[0069] According to the present invention, a method for refining and deoxidizing an alloy melt based on coordination number is provided, comprising:

[0070] Step S1: setting the interaction parameters between active elements and oxygen and the exchange Gibbs energy, and calculating the activity coefficients of active elements [M] and oxygen [O] in the alloy melt;

[0071] Step S2: constructing an active element [M]-oxygen [O] equilibrium model based on the activity coefficient;

[0072] Step S3: setting weight factors according to the parameters of the Fc molecule pair;

[0073] Step S4: constructing an alloy melt refining and deoxidation model according to the weight factor and the equilibrium model, and performing deoxidation treatment on the alloy melt.

[0074] Specifically, they include:

[0075] Strong interacting elements i that form Fe-i molecular pairs with Fe include Cr, Al, and O.

[0076] Specifically, step S2 includes:

[0077] Combining the WIPF model and the MQM model, the active element [M]-oxygen [O] balance model is established as follows:

[0078]

[0079] in, and are the mass fractions of oxygen [O] and active elements [M] in the melt calculated by the WIPF model, respectively; m represents the stoichiometric number of active elements in the oxidation products; n represents the stoichiometric number of oxygen in the oxidation products. and are the mole fractions of oxygen [O] and active elements [M] in the melt calculated by the MQM model, respectively, and f [O] and f [M] are the activity coefficients of oxygen [O] and active elements [M] in the melt at a standard concentration of 1wt.%, γ [O] and γ [M] are the activity coefficients of oxygen [O] and active elements [M] in the melt when the pure substances are used as standard states, is the activity of the oxidation product, K1 and K2 are the equilibrium constants of the deoxygenation reaction.

[0080] Specifically, step S3 includes:

[0081] Step S3.1: Obtaining atomic pair correlation functions of Fe-i binary liquid alloy;

[0082] Step S3.2: Perform Fourier transformation and integration of the atomic pair correlation function to obtain the coordination number N of element i in the Fe-i binary system i ;

[0083] Step S3.3: Calculate the weight factor Q i :

[0084] Q i =∑ i (N i *x i );

[0085] N i is the coordination number of Fe-i molecular pairs formed with Fe; x i is the mole fraction of i.

[0086] Specifically, step S4 includes:

[0087] Step S4.1: Establishing alloy melt refining and deoxidation model:

[0088]

[0089] in, is the mass fraction of oxygen in the alloy melt refining and deoxidation model, M O The molar mass of oxygen is 15.99;

[0090] Step S4.2: According to the alloy melt refining and deoxidation model, oxygen in the alloy melt is removed and deoxidation treatment is performed.

[0091] Example 2

[0092] This embodiment provides a calculation method for alloy melt refining and deoxidation based on coordination number, which is applied to Fe-Al-O system.

[0093] Figure 2 This is a flow chart of an alloy melt refining and deoxidation method based on coordination number in Example 2 of the present invention.

[0094] like Figure 3 As shown, this embodiment 2 provides a method for refining and deoxidizing an alloy melt based on coordination number, comprising the following steps:

[0095] Step S1, selecting the interaction parameters between active elements and oxygen and the exchange Gibbs energy, calculating the activity coefficients of active elements [M] and oxygen [O] in the alloy melt, and defining the parameters:

[0096] represents the interaction parameter between oxygen and aluminum; represents the interaction parameter between aluminum and oxygen; represents the interaction parameter between oxygen and oxygen; Represents the interaction parameter between aluminum and aluminum; Δg FeO represents the Gibbs energy of iron-oxygen pair exchange; Δg AlO represents the Gibbs energy of the aluminum-oxygen pair exchange; Δg FeAl represents the pair exchange Gibbs energy of the iron-aluminum pair. The calculation process is as follows:

[0097]

[0098]

[0099] Here, T represents temperature.

[0100] Step S2, based on the activity coefficient, calculate the active element [M]-oxygen [O] balance equation in the WIPF and MQM models, the formula is as follows:

[0101]

[0102] in, and are the mass fractions of oxygen [O] and active elements [Al] in the melt calculated by the WIPF model, and are the mole fractions of oxygen [O] and active element [Al] in the melt calculated by the MQM model, respectively. [O] and f [Al] are the activity coefficients of oxygen [O] and active element [Al] in the melt at a standard concentration of 1wt.%, γ [O] and γ [Al] are the activity coefficients of oxygen [O] and active elements [Al] in the melt when the pure substances are used as standard states, is the activity of the oxidation product, K1 and K2 are the equilibrium constants of the deoxygenation reaction;

[0103] Step S3, based on the coordination number N of the Fe-i molecular pair formed with Fe i and mole fraction x i Calculate the weight factor Q i =(3.3*x O +12*x Al );

[0104] Step S4, constructing a new alloy melt refining and deoxidation calculation equation, which is as follows:

[0105]

[0106] in, is the mass fraction of oxygen in the new deoxygenation calculation equation; M O is the molar mass of oxygen, 15.99;

[0107] In the step S1, the types of elements in the alloy melt specifically refer to the strong interaction elements that form molecular pairs with Fe, namely Al and O.

[0108] The step S3 comprises the following specific steps:

[0109] S3-1, obtain atomic pair correlation functions of Fe-Al and Fe-O binary liquid alloys based on XRD diffraction analysis or molecular dynamics simulation,

[0110] V represents the supercell volume; g FeAl and g FeO represents the correlation function between Fe-Al and Fe-O; N Fe 、N Al and N Orepresents the number of Fe atoms, Al atoms and O atoms in the supercell; n ij represents the number of j atoms around the central atom i; r represents the radius of the spherical shell.

[0111] S3-2, Fourier transform and integrate the atomic pair correlation function to obtain the coordination number N of Al and O in the Fe-Al and Fe-O binary systems Al =12 and N O =3.3.

[0112] Example 3

[0113] This embodiment provides a method for refining and deoxidizing an alloy melt based on coordination number, which is applied to a Fe-Cr-O system.

[0114] like Figure 4 As shown, this embodiment 3 provides a method for refining and deoxidizing an alloy melt based on coordination number, comprising the following steps:

[0115] Step S1, selecting the interaction parameters between active elements and oxygen and the exchange Gibbs energy, and calculating the activity coefficients of active elements [M] and oxygen [O] in the alloy melt: Δg FeO =-127.19, Δg CrO =-200, Δg FeCr =8;

[0116] represents the interaction parameter between oxygen and chromium; represents the interaction parameter between chromium and oxygen; represents the interaction parameter between oxygen and oxygen; represents the interaction parameter between chromium and chromium; Δg FeO represents the Gibbs energy of iron-oxygen pair exchange; Δg CrO represents the Gibbs energy of the chromium-oxygen pair exchange; Δg FeCr represents the pair exchange Gibbs energy of the iron-chromium pair; the calculation process is as follows:

[0117]

[0118]

[0119] Here, T represents temperature.

[0120] Step S2, based on the activity coefficient, calculate the active element [M]-oxygen [O] balance equation in the WIPF and MQM models, the formula is as follows:

[0121]

[0122] in, and are the mass fractions of oxygen [O] and active elements [Cr] in the melt calculated by the WIPF model, and are the mole fractions of oxygen [O] and active elements [Cr] in the melt calculated by the MQM model, respectively. [O] and f [Cr] are the activity coefficients of oxygen [O] and active elements [Cr] in the melt at a standard concentration of 1wt.%, γ [O] and γ [Cr] are the activity coefficients of oxygen [O] and active elements [Cr] in the melt when the pure substances are used as standard states, is the activity of the oxidation product, K1 and K2 are the equilibrium constants of the deoxygenation reaction;

[0123] Step S3, based on the coordination number N of the Fe-i molecular pair formed with Fe i and mole fraction x i Calculate the weight factor Q i =∑ i (3.3*x [O] +8.2*x [Cr] );

[0124] Step S4, constructing a new alloy melt refining and deoxidation calculation equation, which is as follows:

[0125]

[0126] in, The mass fraction of oxygen in the equation for the new deoxidized alloy; M O is the molar mass of oxygen, 15.99;

[0127] In the step S1, the types of melt elements are considered to be specifically strong interaction elements that form molecular pairs with Fe, Cr and O.

[0128] The step S3 comprises the following specific steps:

[0129] S3-1, obtain atomic pair correlation functions of Fe-Cr and Fe-O binary liquid alloys based on XRD diffraction analysis or molecular dynamics simulation,

[0130] V represents the supercell volume; g FeCr and g FeO represents the correlation function between Fe-Cr and Fe-O; N Fe 、N Cr and N O represents the number of Fe atoms, Cr atoms and O atoms in the supercell; n ij represents the number of j atoms around the central atom i; r represents the radius of the spherical shell.

[0131] S3-2, Fourier transform and integrate the atomic pair correlation function to obtain the coordination number N of Al and O in the Fe-Al and Fe-O binary systems Cr =8.2 and N O =3.3.

[0132] The present invention also provides an alloy melt refining and deoxidation system based on coordination number, and the alloy melt refining and deoxidation system based on coordination number can be realized by executing the process steps of the alloy melt refining and deoxidation method based on coordination number, that is, those skilled in the art can understand the alloy melt refining and deoxidation method based on coordination number as a preferred embodiment of the alloy melt refining and deoxidation system based on coordination number.

[0133] According to the present invention, a system for refining and deoxidizing an alloy melt based on coordination number is provided, comprising: module M1: setting interaction parameters between active elements and oxygen and exchange Gibbs energy, and calculating activity coefficients of active elements [M] and oxygen [O] in the alloy melt; module M2: constructing an active element [M]-oxygen [O] equilibrium model according to the activity coefficient; module M3: setting weight factors according to parameters of Fe molecule pairs; module M4: constructing an alloy melt refining and deoxidation model according to the weight factors and the equilibrium model, and deoxidizing the alloy melt.

[0134] Specifically, they include: strong interaction elements i that form Fe-i molecular pairs with Fe, including Cr, Al, and O.

[0135] Specifically, module M2 includes: combining the WIPF model and the MQM model to establish an active element [M]-oxygen [O] balance model as follows:

[0136]

[0137] in, and are the mass fractions of oxygen [O] and active elements [M] in the melt calculated by the WIPF model, respectively; m represents the stoichiometric number of active elements in the oxidation products; n represents the stoichiometric number of oxygen in the oxidation products. and are the mole fractions of oxygen [O] and active elements [M] in the melt calculated by the MQM model, respectively, and f [O] and f [M] are the activity coefficients of oxygen [O] and active elements [M] in the melt at a standard concentration of 1wt.%, γ [O] and γ [M] are the activity coefficients of oxygen [O] and active elements [M] in the melt when the pure substances are used as standard states, is the activity of the oxidation product, K1 and K2 are the equilibrium constants of the deoxygenation reaction.

[0138] Specifically, module M3 includes: module M3.1: obtaining the atomic pair correlation function of the Fe-i binary liquid alloy; module M3.2: performing Fourier transform and integration on the atomic pair correlation function to obtain the coordination number N of element i in the Fe-i binary system i ;Module M3.3: Calculate weight factor Q i :

[0139] Q i =∑ i (N i *x i );

[0140] N i is the coordination number of Fe-i molecular pairs formed with Fe; x i is the mole fraction of i.

[0141] Specifically, module M4 includes: Module M4.1: Establishing alloy melt refining and deoxidation model:

[0142]

[0143] in, is the mass fraction of oxygen in the alloy melt refining and deoxidation model, M O The molar mass of oxygen is 15.99;

[0144] Module M4.2: According to the alloy melt refining and deoxidation model, remove oxygen from the alloy melt and perform deoxidation treatment.

[0145] Those skilled in the art know that, in addition to realizing the system and its various devices, modules, and units provided by the present invention in a purely computer-readable program code, it is entirely possible to realize the same functions in the form of logic gates, switches, application-specific integrated circuits, programmable logic controllers, and embedded microcontrollers by logically programming the method steps. Therefore, the system and its various devices, modules, and units provided by the present invention can be considered as a hardware component, and the devices, modules, and units included therein for realizing various functions can also be regarded as structures within the hardware component; the devices, modules, and units for realizing various functions can also be regarded as both software modules for realizing the method and structures within the hardware component.

[0146] The above describes the specific embodiments of the present invention. It should be understood that the present invention is not limited to the above specific embodiments, and those skilled in the art can make various changes or modifications within the scope of the claims, which does not affect the essence of the present invention. In the absence of conflict, the embodiments of the present application and the features in the embodiments can be combined with each other arbitrarily.

Claims

1. A method for refining and deoxidizing alloy melt based on coordination number, characterized in that: include: Step S1: setting the interaction parameters between active elements and oxygen and the exchange Gibbs energy, and calculating the activity coefficients of active elements [M] and oxygen [O] in the alloy melt; Step S2: constructing an active element [M]-oxygen [O] equilibrium model based on the activity coefficient; Step S3: setting weight factors according to the parameters of the Fc molecule pair; Step S4: constructing an alloy melt refining and deoxidation model according to the weight factor and the equilibrium model, and performing deoxidation treatment on the alloy melt.

2. The alloy melt refining and deoxidation method based on coordination number according to claim 1, characterized in that: include: Strong interacting elements i that form Fe-i molecular pairs with Fe include Cr, Al, and O.

3. The alloy melt refining and deoxidation method based on coordination number according to claim 1, characterized in that: Step S2 includes: Combining the WIPF model and the MQM model, the active element [M]-oxygen [O] balance model is established as follows: in, and are the mass fractions of oxygen [O] and active elements [M] in the melt calculated by the WIPF model, respectively; m represents the stoichiometric number of active elements in the oxidation products; n represents the stoichiometric number of oxygen in the oxidation products. and are the mole fractions of oxygen [O] and active elements [M] in the melt calculated by the MQM model, respectively, and f [O] and f [M] are the activity coefficients of oxygen [O] and active elements [M] in the melt at a standard concentration of 1wt.%, γ [O] and γ [M] are the activity coefficients of oxygen [O] and active elements [M] in the melt when the pure substances are used as standard states, is the activity of the oxidation product, K1 and K2 are the equilibrium constants of the deoxygenation reaction.

4. The alloy melt refining and deoxidation method based on coordination number according to claim 1, characterized in that: Step S3 includes: Step S3.1: Obtaining atomic pair correlation functions of Fe-i binary liquid alloy; Step S3.2: Perform Fourier transformation and integration of the atomic pair correlation function to obtain the coordination number N of element i in the Fe-i binary system i ; Step S3.3: Calculate the weight factor Q i : Q i =∑ i (N i *x i ); N i is the coordination number of Fe-i molecular pairs formed with Fe; x i is the mole fraction of i.

5. The alloy melt refining and deoxidation method based on coordination number according to claim 1, characterized in that: Step S4 includes: Step S4.1: Establishing alloy melt refining and deoxidation model: in, is the mass fraction of oxygen in the alloy melt refining and deoxidation model, M O The molar mass of oxygen is 15.99; Step S4.2: According to the alloy melt refining and deoxidation model, oxygen in the alloy melt is removed and deoxidation treatment is performed.

6. A system for alloy melt refining and deoxidation based on coordination number, characterized in that: include: Module M1: Set the interaction parameters between active elements and oxygen and the exchange Gibbs energy, and calculate the activity coefficients of active elements [M] and oxygen [O] in the alloy melt; Module M2: Construct active element [M]-oxygen [O] balance model based on activity coefficient; Module M3: Setting weight factors according to the parameters of Fe molecule pairs; Module M4: Based on the weight factors and the balance model, a model for alloy melt refining and deoxidation is constructed to deoxidize the alloy melt.

7. The alloy melt refining and deoxidation system based on coordination number according to claim 6, characterized in that: include: Strong interacting elements i that form Fe-i molecular pairs with Fe include Cr, Al, and O.

8. The alloy melt refining and deoxidation system based on coordination number according to claim 6, characterized in that: Module M2 includes: Combining the WIPF model and the MQM model, the active element [M]-oxygen [O] balance model is established as follows: in, and are the mass fractions of oxygen [O] and active elements [M] in the melt calculated by the WIPF model, respectively; m represents the stoichiometric number of active elements in the oxidation products; n represents the stoichiometric number of oxygen in the oxidation products. and are the mole fractions of oxygen [O] and active elements [M] in the melt calculated by the MQM model, respectively, and f [O] and f [M] are the activity coefficients of oxygen [O] and active elements [M] in the melt at a standard concentration of 1wt.%, γ [O] and γ [M] are the activity coefficients of oxygen [O] and active elements [M] in the melt when the pure substances are used as standard states, is the activity of the oxidation product, K1 and K2 are the equilibrium constants of the deoxygenation reaction.

9. The alloy melt refining and deoxidation system based on coordination number according to claim 6, characterized in that: Module M3 includes: Module M3.1: Obtain atomic pair correlation functions of Fe-i binary liquid alloy; Module M3.2: Fourier transform and integrate the atomic pair correlation function to obtain the coordination number N of element i in the Fe-i binary system i ; Module M3.3: Calculate the weight factor Q i : Q i =∑ i (N i *x i ); N i is the coordination number of Fe-i molecular pairs formed with Fe; x i is the mole fraction of i.

10. The alloy melt refining and deoxidation system based on coordination number according to claim 6, characterized in that: Module M4 includes: Module M4.1: Establishing alloy melt refining and deoxidation model: in, is the mass fraction of oxygen in the alloy melt refining and deoxidation model, M O The molar mass of oxygen is 15.99; Module M4.2: According to the alloy melt refining and deoxidation model, remove oxygen from the alloy melt and perform deoxidation treatment.

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