CN117637072A - Simulation method for regulating and controlling martensitic transformation based on first sexual principle - Google Patents
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- 230000009466 transformation Effects 0.000 title claims abstract description 73
- 229910000734 martensite Inorganic materials 0.000 title claims abstract description 66
- 238000000034 method Methods 0.000 title claims abstract description 47
- 238000004088 simulation Methods 0.000 title claims abstract description 42
- 230000001276 controlling effect Effects 0.000 title claims abstract description 19
- 230000001105 regulatory effect Effects 0.000 title claims abstract description 18
- 230000001568 sexual effect Effects 0.000 title abstract description 6
- 230000008859 change Effects 0.000 claims abstract description 23
- 239000002184 metal Substances 0.000 claims abstract description 21
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- 230000008569 process Effects 0.000 claims abstract description 18
- 102100021164 Vasodilator-stimulated phosphoprotein Human genes 0.000 claims abstract description 6
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- 230000007246 mechanism Effects 0.000 abstract description 6
- XEEYBQQBJWHFJM-UHFFFAOYSA-N Iron Chemical compound [Fe] XEEYBQQBJWHFJM-UHFFFAOYSA-N 0.000 description 31
- 125000004429 atom Chemical group 0.000 description 19
- 229910052742 iron Inorganic materials 0.000 description 16
- 230000005291 magnetic effect Effects 0.000 description 12
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- 238000005275 alloying Methods 0.000 description 3
- 238000010586 diagram Methods 0.000 description 3
- 230000007704 transition Effects 0.000 description 3
- 229910015136 FeMn Inorganic materials 0.000 description 2
- 238000004458 analytical method Methods 0.000 description 2
- 229910001566 austenite Inorganic materials 0.000 description 2
- 239000013078 crystal Substances 0.000 description 2
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- QKQQEIVDLRUZRP-UHFFFAOYSA-N northebaine Natural products COC1=CC=C2C(NCC3)CC4=CC=C(OC)C5=C4C23C1O5 QKQQEIVDLRUZRP-UHFFFAOYSA-N 0.000 description 2
- 238000002360 preparation method Methods 0.000 description 2
- 238000006467 substitution reaction Methods 0.000 description 2
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Abstract
The invention discloses a simulation method for regulating and controlling martensitic transformation based on a first sexual principle, which comprises the following steps: 1. establishing an initial unit cell model of the metal FCC structure; 2. determining the position and concentration of solutes added in the initial unit cell model of the metal FCC structure; 3. optimizing the movement process of atoms of a metal FCC structure initial unit cell model during structure relaxation by using VASP software; 4. determining the deformation direction and the transformation path of an initial unit cell model of the metal FCC structure, constructing different parameters of the transformation degree of the martensitic structure, and obtaining a corresponding unit cell structure: 5. determining martensite phase transformation simulation related parameters and adopting the same simulation conditions to simulate different unit cell structures in the fourth step; 6. and analyzing the energy, shape and volume change of the unit cell structure in the simulation process, and summarizing the martensitic transformation regulation strategy. The invention discloses a simulation method for computing and researching martensitic transformation based on a first sexual principle, which aims to solve the problem that a martensitic transformation mechanism is difficult to reveal.
Description
Technical Field
The invention belongs to the technical field of metal materials, and particularly relates to a simulation method for regulating and controlling martensitic transformation based on a first principle.
Background
Steel has excellent mechanical properties and is one of the most important materials in engineering. The strength and plasticity of conventional homogeneous steel materials generally exhibit mutually exclusive relationships, i.e., high strength versus low plasticity, and vice versa. In order to obtain a good strength-plastic match, it is more efficient to construct heterogeneous structures, such as a dual-phase structure, a dual-peak structure, a gradient structure, etc. Quenched ductile (QP) steels are of great interest as third generation advanced high strength steels, exhibiting yield strengths in excess of relatively high and excellent elongation at break. The QP steel was found to have a dual phase structure of martensite and austenite by structural analysis.
The QP steel is required to undergo martensitic transformation during its preparation, and in addition, the retained austenite in the structure is also susceptible to martensitic transformation when heated or subjected to stress loading. Thus, martensitic transformation is very important for the preparation of QP steel and performance manifestations. However, since the martensitic transformation speed is very fast, it is difficult to study the martensitic transformation mechanism by experimental means and to explore the influence of solute elements on the martensitic transformation behavior. The first principle is to study the very effective tool of phase transformation, can calculate thermodynamic driving force and kinetic energy barrier of martensite phase transformation by using this tool, can also study the influence of solute element on these two parameters. Unfortunately, the current method of studying martensitic transformation using the first principle has a number of drawbacks, and it is difficult to accurately describe the transformation path and the volume change.
Disclosure of Invention
The invention aims to solve the technical problems of the prior art, and provides a simulation method for regulating and controlling martensitic transformation based on a first principle, which is used for calculating and researching the martensitic transformation based on the first principle so as to solve the problem of difficulty in revealing a martensitic transformation mechanism and provide guidance for alloying regulation and control of the martensitic transformation.
In order to solve the technical problems, the invention adopts the following technical scheme: the simulation method for regulating and controlling the martensitic transformation based on the first sexual principle is characterized by comprising the following steps of: the method comprises the following steps:
step one, establishing an initial unit cell model of a metal FCC structure;
determining the position and concentration of solute added in an initial unit cell model of a metal FCC structure;
optimizing the moving process of atoms of the initial unit cell model of the metal FCC structure during the structure relaxation by using VASP software;
determining the deformation direction and the transformation path of an initial unit cell model of the metal FCC structure, and constructing different martensitic structure transformation degree parameters c/a to obtain a corresponding unit cell structure: wherein c and a are two sides of the martensite phase;
step five, determining martensite phase transformation simulation related parameters and adopting the same simulation conditions to simulate different unit cell structures in the step four;
and step six, analyzing the energy, shape and volume change of the unit cell structure in the simulation process, and summarizing the martensitic transformation regulation strategy.
The simulation method for regulating and controlling the martensitic transformation based on the first principle is characterized by comprising the following steps of: in step one, the lengths of three sides of a unit cell in a metal FCC unit cell model are set to be L respectively x 、L y And L z And L is z ＝nL x ＝nL y The method comprises the steps of carrying out a first treatment on the surface of the Where n is the ratio of the Z-axis to the X-axis length in the original unit cell.
The simulation method for regulating and controlling the martensitic transformation based on the first principle is characterized by comprising the following steps of: in the second step, when replacing solute atoms are added, solute with specified concentration is added in a selected area; adding interstitial solute atoms requires determining interstitial positions according to the lattice type of the unit cell itself, and then adding solutes according to the target solute concentration.
The simulation method for regulating and controlling the martensitic transformation based on the first principle is characterized by comprising the following steps of: in step three, atoms move along the XY plane while optimizing the initial unit cell model of the FCC structure.
The simulation method for regulating and controlling the martensitic transformation based on the first principle is characterized by comprising the following steps of: in the fourth step, the process of constructing different martensitic structure transformation degree parameters is as follows:
step 401, obtaining according to volume conservationWherein V is the volume; n is the ratio of Z axis to X axis length in the original unit cell;
step 402, according to formula L z ＝nL x ＝nL y And the formula in step 401, in interval [0.9,1.6 ]]Taking 10-20 values at equal intervals, and giving the values to c/a to obtain L corresponding to different c/a x 、L y And L z A value;
step 403, obtaining L according to calculation x 、L y And L z And constructing POSCAR files corresponding to different c/a values.
The simulation method for regulating and controlling the martensitic transformation based on the first principle is characterized by comprising the following steps of: in the fifth step, after simulating different unit cell structures, the transformation degree parameter c/a of the martensitic structure needs to be optimized, namelyWherein L is X (CONTCAR) and L Z (CONTCR) is the length of the X-axis and Z-axis after structural optimization is completed.
The simulation method has the beneficial effects that the simulation method for calculating and researching the martensitic transformation based on the first principle is used for solving the problem that the martensitic transformation mechanism is difficult to reveal and providing guidance for alloying regulation and control of the martensitic transformation.
The technical scheme of the invention is further described in detail through the drawings and the embodiments.
Drawings
Fig. 1 is a schematic diagram of the phase relationship between FCC iron and BCC iron according to the present invention.
FIG. 2 is a schematic diagram showing the evolution of the energy of FM and AFMD states with the c/a ratio of the pure Fe system.
FIG. 3 is a schematic diagram showing the evolution of the FM and AFMD state volumes with the c/a ratio of the pure Fe system.
Fig. 4 is a flow chart of the method of the present invention.
Detailed Description
A simulation method for regulating and controlling martensitic transformation based on a first principle as shown in fig. 1 to 4, the method comprising the steps of:
step one, establishing an initial unit cell model of a metal FCC structure;
determining the position and concentration of solute added in an initial unit cell model of a metal FCC structure;
optimizing the moving process of atoms of the initial unit cell model of the metal FCC structure during the structure relaxation by using VASP software;
determining the deformation direction and the transformation path of an initial unit cell model of the metal FCC structure, and constructing different martensitic structure transformation degree parameters c/a to obtain a corresponding unit cell structure: wherein c and a are two sides of the martensite phase;
step five, determining martensite phase transformation simulation related parameters and adopting the same simulation conditions to simulate different unit cell structures in the step four;
and step six, analyzing the energy, shape and volume change of the unit cell structure in the simulation process, and summarizing the martensitic transformation regulation strategy.
The simulation method for computing and researching the martensitic transformation based on the first sexual principle solves the problem that a martensitic transformation mechanism is difficult to reveal, and provides guidance for alloying regulation and control of the martensitic transformation.
In the first step, POSCAR files of FCC unit cells of pure iron can be established by using MATERIALS STUDIO/ATOMSK/VESTA software, in this embodiment, FCC single crystal unit cell POSCAR structure files are established by using ATOMSK software, the lattice constant isX-axis, Y-axis and Z-axis are respectively along [100 ]]、[010]And [001]The X-axis, Y-axis and Z-axis are respectively +.>And->The unit cell satisfies a three-dimensional periodic boundary condition, comprising 32 atoms.
In the second step, the lattice structure of the metal FCC unit cell established in the first step and the type of solute to be added are combined to determine the position and concentration of the solute in the metal FCC unit cell model; in the embodiment, determining that Mn solute is in a substitution position in an iron FCC unit cell, and C solute is in an octahedral gap position in the iron FCC unit cell, adding a certain amount of solute elements according to the size of the FCC iron unit cell, and controlling the solute concentration to be in a reasonable range, wherein the solute concentration is generally not more than 10 at%; for the pure iron FCC unit cell model, two representative solute atoms were selected, one being the substitution solute Mn and the other being the octahedral interstitial solute C, considering that the original unit cell has only 32 atoms, only one solute atom was added here, so the solute concentration was about 3.1at.%;
combining step one and step three, it can be seen that the martensitic transformation in the iron FCC structure occurs along the Z-direction and conforms to the Bain path. The lengths of the model constructed in the first step in the X axis, the Y axis and the Z axis are respectivelyAndfrom this it is possible to calculate the volume V of the unit cell as +.>The parameter n is 8. In section [0.9,1.6 ]]Taking 10-20 values and making them equal to c/a, it should be noted that the density of the values is related to the system, and the principle followed by this embodiment is that 10 values are equally spaced, and then the density of the values is increased in the area where the energy change is severe according to the calculation result.
Analyzing the magnetism of the element according to the solute type established in the second step; determining the shape of a unit cell according to the POSCAR file determined in the step four, setting the numerical value of key parameters (such as KPOINTS, ENCUT, ISIF, MAGMOM and the like), and ensuring the reliability of a simulation result; determining the value of the KPOINTS file according to the shape and the size of the unit cell; setting a potential energy file POTCR according to the elements; the magnetic properties of an element are related to the element and the lattice. In this example, the solutes established in the second step are Mn and C, respectively, and iron is a magnetic material, and researches show that the structure of the solute is possibly in a ferromagnetic state (FM) and possibly in a double-layer antiferromagnetic state (AFMD) under different C/a conditions. All Fe and Mn atoms need to be provided with magnetic moment MAGMOM (all the atomic magnetic moments of FM state are set to 4; half of the atomic magnetic moments of double-layer antiferromagnet state are set to 4, the other half of the atomic magnetic moments are set to-4), and the atomic magnetic moment of C can be set to 0. The cutoff energy ENCUT is set to 450eV, the kpois is set to ensure that the densities of K points in the three directions X, Y and Z are substantially close, the K point is set to 13×13×2, and the isif is set to 3.EDIFFG is set to 1e-6. POTCARS are related to a system, and a potential energy file POTCARS is set according to elements;
step five, simulation setting is as follows: for simulation of the same system, in order to ensure comparability of simulation results, the structure files POSCRs are different, and the simulation conditions are the same, namely the INCAR file, the POTCR potential energy file and the KPOINT file are kept the same. For the same system, adopting the same simulation conditions (namely, INCAR file, POTAR potential energy file and KPOINT file are kept the same) to simulate the POSCAR structures of different c/a; the simulation was performed separately for the two magnetic states (FM and AFMD).
In the sixth step, the data are summarized and useful information is extracted, mainly the information of unit cell energy, magnetic moment, volume, shape and the like in the OUTCAR file is collected, and the parameters are related to c/a. In this example, the analysis of the martensite transformation mechanism needs to be performed on the principle of "energy first, volume second, and shape". And determining a phase change path through an energy curve, and analyzing the volume and shape change in the phase change process on the basis. Thermodynamically, the phase is relatively stable with lower energy, and the thermodynamic driving force and kinetic energy barrier of the phase change can be obtained by judging the existence forms of phases under different c/a according to the evolution results of the energy of the unit cells in FM and AFMD states and c/a. By combining the information, the magnetic change, the volume change and the shape change possibly accompanied by the phase change can be analyzed, and the martensite phase change regulation strategy can be summarized.
As shown in fig. 1, the solid line marks a set of FCC (i.e., gamma phase) lattices, the dashed line is a set of BCC (i.e., alpha phase) lattices, and the FCC and BCC lattices satisfy a certain orientation relationship, (001) gamma// (001) alpha and [110] gamma// [110] alpha. Accordingly, the FCC structure may be transformed into a BCC structure by shrinkage along the Z-axis, expansion along the X-and Y-axes, i.e. martensitic transformation occurs.
As shown in fig. 2, at a larger c/a (1.33 < c/a < 1.65), AFMD state energy is low and there is a minimum point, so that the magnetic state of iron is AFMD state, equilibrium state c/a is about 1.54, and at a smaller c/a (c/a < 1.33), FM state energy is low and there is a minimum point, so that the magnetic state of iron is FM state, equilibrium state c/a is about 1.0. In summary of the above analysis, when the iron of the FCC structure is phase-changed to iron of the BCC structure (i.e. the c/a change process is 1.54.fwdarw.1.33.fwdarw.1.0), the magnetic transition (from AFMD to FM state) is accompanied. Meanwhile, it can be seen from fig. 2 that the transition state is at about c/a=1.33, and the phase change driving force and the phase change energy barrier calculated based on this are about 2.6eV and 1.8eV.
As shown in FIG. 3, with c/a changes, both AFMD and FM state volumes change significantly. According to FIG. 2, the larger c/a substructure is AFMD while the smaller c/a substructure is FM, so that the material volume may change significantly as the phase transition proceeds to around c/a of about 1.33.
As shown in table 1 below, the calculation results of the transformation driving force and the phase transformation energy barrier of the pure Fe, feMn, feC system show that the transformation driving force and the phase transformation energy barrier of the FeMn system are both reduced, the transformation driving force of the FeC system is increased and the phase transformation energy barrier is reduced, and in combination, mn affects the martensitic transformation of iron and C promotes the martensitic transformation, as compared with the pure Fe system.
TABLE 1
| Pure Fe | FeMn | FeC | |
| Phase change driving force eV | 2.60 | 2.28 | 3.34 |
| Phase-change energy barrier (eV) | 1.80 | 1.60 | 0.82 |
In the present embodiment, in the first step, the lengths of three sides of the unit cell in the metal FCC unit cell model are set to L respectively x 、L y And L z And L is z ＝nL x ＝nL y The method comprises the steps of carrying out a first treatment on the surface of the Where n is the ratio of the Z-axis to the X-axis length in the original unit cell.
In this embodiment, in step two, when adding a displacing solute atom, a solute of a specified concentration is added in the selected region; adding interstitial solute atoms requires determining interstitial positions according to the lattice type of the unit cell itself, and then adding solutes according to the target solute concentration.
For the FCC unit cell of iron, the C atom is generally located at the octahedral gap position, and the relative position between each solute needs to be considered in the multi-solute system. After solute addition, the unit cell is subjected to structural relaxation to obtain a stable structure.
In this example, in step three, atoms are moved along the XY plane while optimizing the initial unit cell model of the FCC structure.
Compiling VASP software, inserting a command into an INCAR file, ensuring stability and reasonability of a compiling program, and ensuring that atoms only move along an XY plane when a unit cell is optimized; in addition, the purpose of the compiling process is to refine the atom moving process and output the atom moving process in the form of parameters in the INCAR file, which can be realized by the open source program VASP OPT AXIS, and after the compiling is completed, ioptcell= 110110000 is set in the INCAR file, and the meaning of the command is that the atom can be stressed and moved in XX, XY, YX, YY directions, and the stress in XZ, YZ, ZX, ZY and ZZ directions is 0 and cannot be moved. The IOPTCELL parameter setting is matched with the ISIF=3 command, so that atoms can be ensured to change along the XY plane only when the unit cell is optimized, and the phase change process is conveniently controlled.
In the fourth embodiment, in the step, the process of constructing different parameters of the transformation degree of the martensitic structure is as follows:
step 401, obtaining according to volume conservationWherein V is the volume; n is the ratio of Z axis to X axis length in the original unit cell;
step 402, according to formula L z ＝nL x ＝nL y And the formula in step 401, in interval [0.9,1.6 ]]Taking 10-20 values at equal intervals, and giving the values to c/a to obtain L corresponding to different c/a x 、L y And L z A value;
step 403, obtaining L according to calculation x 、L y And L z And constructing POSCAR files corresponding to different c/a values.
Note that c/a=1 represents a BCC structure, and c/a=1.414 represents an FCC structure. In this example, the deformation direction of the iron FCC structure depends on the unit cell shape and the crystal orientation, and the martensitic transformation path is the Bain path. The cell volume V and the value of the scaling factor n can be determined from the cell constructed in step one, on the basis of which the values in the interval [0.9,1.6 ]]Taking 10-20 values at equal intervals and enabling the values to be equal to c/a to obtain L corresponding to different c/a x 、L y And L z Based on this value, POSCAR files for different c/a are constructed.
In the present embodimentIn the fifth step, after simulating different unit cell structures, the transformation degree parameter c/a of the martensitic structure needs to be optimized, namelyWherein L is X (CONTCAR) and L Z (CONTCR) is the length of the X-axis and Z-axis after structural optimization is completed.
It should be noted that the series of POSCARs constructed correspond to c/a of different initial values, and atoms in the POSCARs cannot move along the Z axis and can only move along the XY plane in the simulation process, so that the originally set c/a value can be changed, and the final statistics of the c/a value is obtained by calculating the values of the X axis, the Y axis and the Z axis in the CONTAR file, namelyWherein L is X (CONTCAR) and L Z (CONTAR) is the length of the X-axis and Z-axis in the CONTAR file after the structural optimization is completed.
The foregoing description is only a preferred embodiment of the present invention, and is not intended to limit the present invention, and any simple modification, variation and equivalent structural changes made to the above embodiment according to the technical substance of the present invention still fall within the scope of the technical solution of the present invention.
Claims (6)
1. The simulation method for regulating and controlling the martensitic transformation based on the first principle is characterized by comprising the following steps of:
step one, establishing an initial unit cell model of a metal FCC structure;
determining the position and concentration of solute added in an initial unit cell model of a metal FCC structure;
optimizing the moving process of atoms of the initial unit cell model of the metal FCC structure during the structure relaxation by using VASP software;
determining the deformation direction and the transformation path of an initial unit cell model of the metal FCC structure, and constructing different martensitic structure transformation degree parameters c/a to obtain a corresponding unit cell structure: wherein c and a are two sides of the martensite phase;
step five, determining martensite phase transformation simulation related parameters and adopting the same simulation conditions to simulate different unit cell structures in the step four;
and step six, analyzing the energy, shape and volume change of the unit cell structure in the simulation process, and summarizing the martensitic transformation regulation strategy.
2. The simulation method for regulating and controlling martensitic transformation based on the first principle according to claim 1, wherein: in step one, the lengths of three sides of a unit cell in a metal FCC unit cell model are set to be L respectively x 、L y And L z And L is z ＝nL x ＝nL y The method comprises the steps of carrying out a first treatment on the surface of the Where n is the ratio of the Z-axis to the X-axis length in the original unit cell.
3. The simulation method for regulating and controlling martensitic transformation based on the first principle according to claim 1, wherein: in the second step, when replacing solute atoms are added, solute with specified concentration is added in a selected area; adding interstitial solute atoms requires determining interstitial positions according to the lattice type of the unit cell itself, and then adding solutes according to the target solute concentration.
4. The simulation method for regulating and controlling martensitic transformation based on the first principle according to claim 1, wherein: in step three, atoms move along the XY plane while optimizing the initial unit cell model of the FCC structure.
5. The simulation method for regulating and controlling martensitic transformation based on the first principle according to claim 1, wherein: in the fourth step, the process of constructing different martensitic structure transformation degree parameters is as follows:
step 401, obtaining according to volume conservationWherein V is the volume; n is the ratio of Z axis to X axis length in the original unit cell;
step 402, rootAccording to formula L z ＝nL x ＝nL y And the formula in step 401, in interval [0.9,1.6 ]]Taking 10-20 values at equal intervals, and giving the values to c/a to obtain L corresponding to different c/a x 、L y And L z A value;
step 403, obtaining L according to calculation x 、L y And L z And constructing POSCAR files corresponding to different c/a values.
6. The simulation method for regulating and controlling martensitic transformation based on the first principle according to claim 1, wherein: in the fifth step, after simulating different unit cell structures, the transformation degree parameter c/a of the martensitic structure needs to be optimized, namelyWherein L is X (CONTCAR) and L Z (CONTCR) is the length of the X-axis and Z-axis after structural optimization is completed.
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