CN116611204B - Molecular dynamics modeling method for simulating martensitic transformation in steel structure containing nano-pores - Google Patents

Molecular dynamics modeling method for simulating martensitic transformation in steel structure containing nano-pores Download PDF

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CN116611204B
CN116611204B CN202310287171.6A CN202310287171A CN116611204B CN 116611204 B CN116611204 B CN 116611204B CN 202310287171 A CN202310287171 A CN 202310287171A CN 116611204 B CN116611204 B CN 116611204B
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martensitic transformation
molecular dynamics
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CN116611204A (en
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董志波
李清华
杨来山
张植航
韩放
李承昆
王瀚
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Harbin Institute of Technology
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Abstract

Nano-scale voids are often formed in martensitic steel structures additively manufactured based on a laser selective melting process. The invention discloses an atomic-scale simulation method of a martensitic transformation process in a steel structure containing nano holes, which comprises the following specific steps: (1) establishing a molecular dynamics simulation model; (2) systematic relaxation; (3) potential function selection; (4) boundary condition selection; (5) temperature and pressure control; and (6) visualization and data analysis. According to the invention, by examining different hole sizes and by means of visualization and data processing software, the influence mechanism of holes in a tissue on martensitic transformation is revealed from the angles of energy change and atomic shear mechanism. The method has important significance for regulating and controlling the martensite content in the tissue and further optimizing the performance of the additive manufactured part.

Description

Molecular dynamics modeling method for simulating martensitic transformation in steel structure containing nano-pores
Technical Field
The invention belongs to the technical field of laser selective melting additive manufacturing, and particularly relates to a molecular dynamics modeling method for simulating martensitic transformation in a steel structure containing nano holes.
Background
The martensitic stainless steel has the advantages of high strength, high toughness and high corrosion resistance, and is widely applied to the fields of aerospace, marine ships and the like. The development of additive manufacturing technology provides a flexible, efficient and material-saving idea for manufacturing the complex structural member of martensitic steel. In the research of martensite additive manufacturing, the content of martensite in a tissue is always the focus of researchers because the difference of properties among different phases can significantly affect the strength of an additive part. In order to improve the performance of the printed matter, it is important to study how to regulate the proportion of martensite. Due to the rapid cooling rate of additive manufacturing, gas does not escape during the solution solidification process, and therefore nanoscale pores are often formed in the print tissue. The presence of voids affects the energy and stress conditions in the vicinity of the region where they are located, and thus the ease of martensitic transformation. However, little research is currently done on the mechanism of the effect of nanoscale pores in the structure on martensitic transformation.
The following difficulties exist in researching martensitic transformation by adopting a traditional experimental observation method: on the one hand, since the martensitic transformation occurs very fast, it is difficult to capture the atomic behavior by conventional experimental means. On the other hand, the shape of the holes in the tissue is not standard, and various other defects exist around the holes, so that quantitative research is difficult to develop. With the development of computer science and the development of more accurate interatomic potential functions, molecular dynamics simulation can model materials on an atomic scale and provide direct observation of phenomena occurring on a nanosecond time scale, thus having a strong ability to study the martensitic transformation mechanism. The rationality of molecular dynamics simulation is largely dependent on modeling strategies, however, there is currently no molecular dynamics modeling study for martensitic transformation in nanohole-containing steel structures, which limits further development of martensitic regulation strategies in steel structures.
Disclosure of Invention
The invention aims to provide a molecular dynamics modeling method for simulating martensitic transformation in a steel structure containing nano holes. In order to achieve the above purpose, the technical scheme is as follows:
the method comprises the following steps:
establishing a stainless steel molecular dynamics simulation model containing preset nano holes;
the model relaxes under isothermal and isobaric ensemble (NPT) to minimize system energy;
selecting a potential function capable of reflecting interaction among microscopic particles of the metal material;
setting boundary conditions;
controlling the temperature of the system through an isothermal and isobaric ensemble;
controlling the pressure of the system by isothermal and isobaric ensemble;
data analysis was performed using visual software OVITO, and the mechanisms of influence of voids on martensitic transformation were analyzed by lattice analysis, co-neighbor analysis, dislocation analysis, strain analysis, and potential energy distribution.
Further defined, the establishment of the stainless steel molecular dynamics simulation model containing the preset nano holes is realized through the following steps: (1) Respectively taking crystal directions [100] [101] and [001] as x, y and z coordinate axis directions, constructing a model with the size of 20-100 lattice units in the three coordinate axis directions, filling iron atoms conforming to lattice arrangement, wherein the lattice unit length is the lattice constant of the iron single crystal at the initial temperature; (2) According to the type of martensitic steel and the proportion of elements in the steel, replacing iron atoms in the model in equal proportion to establish a martensitic steel model containing multiple elements; (3) Atoms in the spherical or spheroid region with the center diameter of the model of 1-100 lattice units are removed, so that nano holes are formed in the model.
Further defined, the relaxation time is between 0.5 nanoseconds and 5 nanoseconds.
Further defined, the potential function based on the EAM (embedded atomic potential) framework is applied in the molecular dynamics simulation of the metal material, each yard in the EAM theoretical assumption system is embedded into a heterogeneous electron gas, the assumption is basically similar to the description of atoms in the metal material and the surrounding environment of the atoms by researchers, the interaction between microscopic particles of the metal material can be accurately reflected, and the total energy calculation expression of the EAM potential function is as follows:
wherein F is i To embed as the embedding energy of the i-th atom ρ h,i R is i Electron density of the matrix in the absence of atom i as a function of short-range two body potential, r ij Is the distance between atoms i and j, f i Is the electron density distribution of i atoms.
Further defined, periodic boundary conditions are set in all three directions of x, y and z. The geometry of the unit cell satisfies a perfect two-dimensional tiling and as an object passes through one side of the model, it reappears at the same speed on the other side. Periodic boundary conditions are set in the x, y and z directions to enable the nanoscale molecular dynamics model to approximate an infinite system.
Further defined is that the initial model is heated from an initial temperature to 0-300 kelvin above the austenite transformation point at a rate of 1-5 kelvin/picosecond, and then cooled at a rate of 1-5 kelvin/picosecond to cause martensitic transformation.
Further defined, the pressures in the x, y and z directions are controlled to be 1 to 200 atmospheres.
The invention carries out numerical simulation on the martensitic transformation process of the stainless steel containing the nano holes under different conditions based on a molecular dynamics simulation method, sets forth the influence rule of the nano hole size on the martensitic transformation when the temperature is raised/lowered, the pressure condition, the model size and the element proportion are described, reveals the inherent relation between the crystal behaviors such as dislocation, lattice shear and the like and the martensitic transformation, is beneficial to improving the knowledge of the martensitic transformation behavior of the stainless steel containing the nano holes on a microscopic scale, and promotes the development of a martensitic proportion regulation strategy.
The main research results are as follows:
(1) Holes in the steel structure can affect the martensitic transformation temperature during the cooling process. Due to the blocking effect of the holes on dislocation slip, when the temperature of the model is raised to be higher than the temperature of an austenite transformation point, dislocation content in a tissue is increased along with the increase of the volume ratio of the holes in the model, the dislocation can cause local atomic lattice distortion, the atomic potential energy is increased, the occurrence of martensitic transformation in the cooling process is promoted, and then the martensitic transformation temperature is increased.
(2) The high surface energy of the nano holes can provide energy for martensitic transformation in the cooling process, so that the martensitic transformation is promoted, and the martensitic transformation temperature is increased. Above the austenite transformation temperature, if the holes intersect with the dislocation, martensite transformation will preferentially nucleate on the inner surfaces of the holes in the cooling process and grow along dislocation lines.
The invention reduces the test times and can save a great deal of test cost and time.
The method has important significance for regulating and controlling the martensite content in the tissue and further optimizing the performance of the additive manufactured part.
Drawings
FIG. 1 iron single crystal lattice model;
FIG. 2 is a complete nanohole-containing stainless steel mold;
FIG. 3 is a cross-sectional view of a stainless steel mold containing nanopores;
FIG. 4 lattice change of the model above the austenite transformation temperature;
FIG. 5 martensitic transformation temperatures for different nanopore sizes;
Detailed Description
The invention is described in further detail below with reference to the drawings and examples.
Example 1:
(1) Establishing a molecular dynamics simulation model: and (5) establishing a stainless steel model containing preset nano holes. Taking crystal directions [100] [101] and [001] as x, y and z coordinate axis directions respectively, wherein the size of the model in the three coordinate axis directions is 50 lattice units, iron atoms conforming to lattice arrangement are filled, and the length of the lattice units is the lattice constant of the iron single crystal at the initial temperature; and then, according to the type and the element proportion of the stainless steel, replacing iron atoms in the model in equal proportion to establish the stainless steel model. Atoms in the spherical region with the center diameter of the model of 10 lattice units are removed to form nano-holes.
(2) Systematic relaxation: the model was relaxed for 5 nanoseconds under an isothermal isobaric ensemble (NPT) to minimize system energy.
(3) And (3) potential function selection: potential functions based on the EAM (embedded atomic potential) framework are widely used in the molecular dynamics simulation of metallic materials. The EAM theory assumes that every atom in the system is embedded in a non-uniform electron gas, which is basically similar to the description of the atoms in the metal material and the surrounding environment of the metal material by researchers, and can accurately reflect the interaction between microscopic particles of the metal material. The total energy of the EAM potential function is calculated as:
wherein F is i To embed as the embedding energy of the i-th atom ρ h,i R is i Electron density of the matrix in the absence of atom i as a function of short-range two body potential, r ij Is the distance between atoms i and j, f i Is the electron density distribution of i atoms. The above formula is a basic relation of EAM theory, so that the relevant properties of the material can be directly calculated.
(4) Boundary condition selection: periodic boundary conditions are set in the x, y and z directions. The geometry of the unit cell satisfies a perfect two-dimensional tiling and as an atom passes through one side of the model, it reappears at the same speed on the other side. Thus by setting periodic boundary conditions in three directions, the nanoscale molecular dynamics model can approximate an infinite system.
(5) Temperature and pressure control: the temperature and three-way pressure of the system are controlled by NPT (isothermal and isobaric) ensembles. The initial model is heated from the initial temperature to 300 Kelvin above the austenite transformation point at a speed of 1 Kelvin/picosecond, and then the model is cooled at a speed of 1 Kelvin/picosecond to enable the model to generate martensitic transformation. The pressures in the x, y and z directions are always controlled at 1 atmosphere.
(6) Data post-processing and analysis: the visual software OVITO is used for data analysis, and the influence mechanism of holes on martensitic transformation is analyzed from the angles of energy change and atomic shear mechanism through lattice analysis, co-neighbor analysis, dislocation analysis, strain analysis and potential energy distribution.
Numerical simulation is carried out on the martensitic transformation process of the stainless steel containing the nano holes under different conditions, and the numerical simulation can be known:
holes in the steel structure can affect the martensitic transformation temperature during the cooling process. Due to the blocking effect of the holes on dislocation slip, when the temperature of the model is raised to be higher than the temperature of an austenite transformation point, dislocation content in a tissue is increased along with the increase of the volume ratio of the holes in the model, the dislocation can cause local atomic lattice distortion, the atomic potential energy is increased, the occurrence of martensitic transformation in the cooling process is promoted, and then the martensitic transformation temperature is increased.
The high surface energy of the nano holes can provide energy for martensitic transformation in the cooling process, so that the martensitic transformation is promoted, and the martensitic transformation temperature is increased. Above the austenite transformation temperature, if the holes intersect with the dislocation, martensite transformation will preferentially nucleate on the inner surfaces of the holes in the cooling process and grow along dislocation lines.

Claims (1)

1. The molecular dynamics modeling method for simulating martensitic transformation in the steel structure containing the nano-pores is characterized by comprising the following steps of:
the method comprises the following steps of establishing a stainless steel molecular dynamics simulation model containing preset nano holes, wherein the establishment of the stainless steel molecular dynamics simulation model containing the preset nano holes is realized by the following steps: (1) Respectively taking crystal directions [100] [101] and [001] as x, y and z coordinate axis directions, constructing a model with the size of 20-100 lattice units in the three coordinate axis directions, filling iron atoms conforming to lattice arrangement, wherein the lattice unit length is the lattice constant of the iron single crystal at the initial temperature; (2) According to the type of martensitic steel and the proportion of elements in the steel, replacing iron atoms in the model in equal proportion to establish a martensitic steel model containing multiple elements; (3) Removing atoms in a spherical or spheroid region with the center diameter of the model of 1-100 lattice units so as to form nano holes in the model;
the model relaxes under isothermal and isobaric ensemble (NPT) to minimize system energy, with relaxation times of 0.5 ns-5 ns;
selecting a potential function capable of reflecting interaction among metal material microscopic particles, wherein the total energy calculation expression of the EAM potential function is as follows:
wherein F is i To embed the energy of the ith atom ρ h,i R is i Electron density of the matrix in the absence of atom i, phi ij As a short-range two-body potential function, r ij Is the distance between atoms i and j, f i Electron density distribution for i atoms;
setting boundary conditions, namely setting the boundary conditions as periodic boundary conditions in the directions of x, y and z so that the molecular dynamics model of the nanometer scale can be an approximately infinite system;
heating the initial model from the initial temperature to 0-300 Kelvin above the austenite transformation point at a speed of 1-5 Kelvin/picosecond through the temperature of an isothermal and isobaric ensemble control system, and cooling the model at a speed of 1-5 Kelvin/picosecond to enable the model to generate martensitic transformation;
controlling the pressure in the x, y and z directions to be 1-200 atmospheric pressure by the pressure of an isothermal and isobaric ensemble control system;
data analysis was performed using visual software OVITO, and the mechanisms of influence of voids on martensitic transformation were analyzed by lattice analysis, co-neighbor analysis, dislocation analysis, strain analysis, and potential energy distribution.
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US20200407615A1 (en) * 2019-06-26 2020-12-31 US. Army Combat Capabilities Development Command, Army Research Laboratory SOLID STATE MARTENSITIC TRANSFORMATION PHASE CHANGE MATERIAL CO'qMPONENTS FOR THERMAL ENERGY STORAGE AND TRANSIENT HEAT TRANSFER SYSTEMS

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CN109558692A (en) * 2018-12-25 2019-04-02 中国石油大学(华东) Predict the finite element method of metal component residual stress and martensitic traoformation under particle high speed impact
CN115200492A (en) * 2022-07-06 2022-10-18 江麓机电集团有限公司 Method for measuring gear steel infiltration layer martensite phase transformation kinetic parameters

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