CN116417099B - Simulation method for nucleation and growth of holes at grain boundary in creep process of martensitic steel - Google Patents
Simulation method for nucleation and growth of holes at grain boundary in creep process of martensitic steel Download PDFInfo
- Publication number
- CN116417099B CN116417099B CN202310350769.5A CN202310350769A CN116417099B CN 116417099 B CN116417099 B CN 116417099B CN 202310350769 A CN202310350769 A CN 202310350769A CN 116417099 B CN116417099 B CN 116417099B
- Authority
- CN
- China
- Prior art keywords
- martensitic steel
- creep
- polycrystalline
- model
- dislocation
- Prior art date
- Legal status (The legal status is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the status listed.)
- Active
Links
- 229910000831 Steel Inorganic materials 0.000 title claims abstract description 103
- 239000010959 steel Substances 0.000 title claims abstract description 103
- 229910000734 martensite Inorganic materials 0.000 title claims abstract description 101
- 230000006911 nucleation Effects 0.000 title claims abstract description 40
- 238000010899 nucleation Methods 0.000 title claims abstract description 40
- 238000000034 method Methods 0.000 title claims abstract description 34
- 238000004088 simulation Methods 0.000 title claims abstract description 32
- 230000008569 process Effects 0.000 title claims abstract description 16
- 230000007246 mechanism Effects 0.000 claims abstract description 26
- 238000000329 molecular dynamics simulation Methods 0.000 claims abstract description 17
- 238000007405 data analysis Methods 0.000 claims abstract description 5
- 239000011148 porous material Substances 0.000 claims abstract description 5
- 230000007547 defect Effects 0.000 claims description 28
- XEEYBQQBJWHFJM-UHFFFAOYSA-N Iron Chemical group [Fe] XEEYBQQBJWHFJM-UHFFFAOYSA-N 0.000 claims description 14
- 239000011800 void material Substances 0.000 claims description 14
- 238000004458 analytical method Methods 0.000 claims description 12
- 239000013078 crystal Substances 0.000 claims description 7
- 229910052742 iron Inorganic materials 0.000 claims description 4
- 230000000737 periodic effect Effects 0.000 claims description 4
- 230000008878 coupling Effects 0.000 claims description 3
- 238000010168 coupling process Methods 0.000 claims description 3
- 238000005859 coupling reaction Methods 0.000 claims description 3
- 239000011159 matrix material Substances 0.000 claims description 3
- 238000005381 potential energy Methods 0.000 claims description 3
- 230000000007 visual effect Effects 0.000 claims description 3
- 229910001105 martensitic stainless steel Inorganic materials 0.000 abstract description 8
- 238000011161 development Methods 0.000 abstract description 5
- 230000007613 environmental effect Effects 0.000 abstract description 5
- 238000005516 engineering process Methods 0.000 abstract description 2
- 230000006872 improvement Effects 0.000 abstract description 2
- 238000012800 visualization Methods 0.000 abstract description 2
- 230000009897 systematic effect Effects 0.000 abstract 1
- 230000035882 stress Effects 0.000 description 26
- 239000007769 metal material Substances 0.000 description 4
- 230000001419 dependent effect Effects 0.000 description 3
- 239000000463 material Substances 0.000 description 3
- 238000011160 research Methods 0.000 description 2
- 238000009825 accumulation Methods 0.000 description 1
- 230000009471 action Effects 0.000 description 1
- 238000004364 calculation method Methods 0.000 description 1
- 238000012512 characterization method Methods 0.000 description 1
- 230000007797 corrosion Effects 0.000 description 1
- 238000005260 corrosion Methods 0.000 description 1
- 238000009792 diffusion process Methods 0.000 description 1
- 230000009429 distress Effects 0.000 description 1
- 238000002474 experimental method Methods 0.000 description 1
- 230000003993 interaction Effects 0.000 description 1
- 238000003970 interatomic potential Methods 0.000 description 1
- 238000004215 lattice model Methods 0.000 description 1
- 239000002184 metal Substances 0.000 description 1
- 229910052751 metal Inorganic materials 0.000 description 1
- 239000002923 metal particle Substances 0.000 description 1
- 230000005012 migration Effects 0.000 description 1
- 238000013508 migration Methods 0.000 description 1
- 230000002040 relaxant effect Effects 0.000 description 1
- 238000001179 sorption measurement Methods 0.000 description 1
- 238000010998 test method Methods 0.000 description 1
Classifications
-
- G—PHYSICS
- G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
- G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
- G16C60/00—Computational materials science, i.e. ICT specially adapted for investigating the physical or chemical properties of materials or phenomena associated with their design, synthesis, processing, characterisation or utilisation
-
- G—PHYSICS
- G06—COMPUTING; CALCULATING OR COUNTING
- G06F—ELECTRIC DIGITAL DATA PROCESSING
- G06F30/00—Computer-aided design [CAD]
- G06F30/20—Design optimisation, verification or simulation
-
- G—PHYSICS
- G06—COMPUTING; CALCULATING OR COUNTING
- G06F—ELECTRIC DIGITAL DATA PROCESSING
- G06F2111/00—Details relating to CAD techniques
- G06F2111/10—Numerical modelling
-
- G—PHYSICS
- G06—COMPUTING; CALCULATING OR COUNTING
- G06F—ELECTRIC DIGITAL DATA PROCESSING
- G06F2119/00—Details relating to the type or aim of the analysis or the optimisation
- G06F2119/14—Force analysis or force optimisation, e.g. static or dynamic forces
Landscapes
- Engineering & Computer Science (AREA)
- Theoretical Computer Science (AREA)
- Physics & Mathematics (AREA)
- Computing Systems (AREA)
- Life Sciences & Earth Sciences (AREA)
- Bioinformatics & Computational Biology (AREA)
- Bioinformatics & Cheminformatics (AREA)
- Computer Hardware Design (AREA)
- Evolutionary Computation (AREA)
- Geometry (AREA)
- General Engineering & Computer Science (AREA)
- General Physics & Mathematics (AREA)
- Investigating And Analyzing Materials By Characteristic Methods (AREA)
Abstract
With the improvement of scientific technology, martensitic stainless steel mechanical devices are increasingly applied to high-temperature environments, so creep failure often occurs in a long-time service process. The typical phenomenon of creep failure is nucleation and growth of creep voids. The invention discloses a molecular dynamics simulation method for nucleation and growth of pores at a grain boundary in the creep process of martensitic steel, 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. Through numerical simulation of the cavitation nucleation and growth process at the grain boundary in the creep process of the martensitic steel at different environmental temperatures, the influence mechanism of the angle and the number of the grain boundary, the vacancy concentration and the dislocation number on the cavitation nucleation and growth at the grain boundary is described, the understanding of the creep failure mechanism of the martensitic stainless steel is improved on a microscopic scale, and the development of a creep-resistant strategy is promoted.
Description
Technical Field
The invention belongs to the technical field of metal materials, and particularly relates to a molecular dynamics simulation method for nucleation and growth of pores at a grain boundary in a martensitic steel creep process.
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. With the improvement of scientific technology, martensitic stainless steel mechanical devices are increasingly applied to high-temperature environments, so creep failure often occurs in a long-time service process. Typical phenomena of creep failure are nucleation and growth of creep voids: in martensitic steels, nucleation of creep voids is mainly caused by creep deformation, where grain boundaries slip during deformation, and stress concentrations occur in localized areas where grain boundary migration is impeded (e.g., at trifurcated grain boundaries). When the stress exceeds the critical nucleation stress, creep voids begin to nucleate at the grain boundaries. The growth process of creep voids is largely dependent on the orientation of the grains and the loading direction. Experiments have shown that holes perpendicular to the loading direction grow more easily. In addition, vacancy diffusion and dislocation adsorption under stress fields also promote void growth. Due to the complexity of the mechanism, creep cavitation nucleation and growth at the grain boundaries of martensitic stainless steel have been a research hotspot in the metal field.
The following problems exist in the research of nucleation and growth of creep voids by adopting a traditional test method: the angle of the grain boundary is difficult to accurately measure and control, and the stress state in the creep process cannot be characterized; defects such as vacancies and dislocation exist at the same time, so that the influence mechanism of a single factor is difficult to study, and the types and the quantity of the defects are difficult to quantitatively measure; TEM equipment for atomic observation and characterization is expensive to use. 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, so that the method has strong capability of researching creep cavitation nucleation and growth. The rationality of molecular dynamics simulation is largely dependent on modeling strategies, however, no molecular dynamics modeling study for creep cavitation nucleation and growth at grain boundaries exists at present, which limits further study on the creep performance and fracture mechanism of martensitic stainless steel.
Disclosure of Invention
The invention aims to provide a molecular dynamics modeling method for creep void nucleation and growth at a martensitic steel grain boundary. In order to achieve the above purpose, the technical scheme is as follows:
taking crystal directions [100] [101] and [001] as x, y and z coordinate axis directions to construct a model, and filling iron atoms conforming to lattice arrangement in the model;
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;
presetting grain boundary defects with different angles and densities in a martensitic steel model, and constructing a polycrystalline martensitic steel model;
presetting vacancy defects with different concentrations in a polycrystalline martensitic steel model to construct a polycrystalline-vacancy martensitic steel model;
presetting different numbers of dislocation defects in a polycrystalline martensitic steel model to construct a polycrystalline-dislocation martensitic steel model;
simultaneously presetting vacancy defects with different concentrations and dislocation defects with different numbers in a polycrystalline martensitic steel model to construct a polycrystalline-vacancy-dislocation martensitic steel model;
selecting a potential function capable of simulating the creep deformation of the martensitic steel;
setting boundary conditions;
controlling the temperature and the three-way pressure of the system through an isothermal and isobaric ensemble;
performing data analysis by using visual software OVITO, and analyzing nucleation and growth mechanisms of creep voids at grain boundaries through lattice analysis, co-neighbor analysis, dislocation analysis, strain analysis and potential energy distribution;
relaxation of the martensitic steel model, the polycrystalline-vacancy martensitic steel model, the polycrystalline-dislocation martensitic steel model and the polycrystalline-vacancy-dislocation martensitic steel model under an isothermal and isobaric ensemble (NPT) to enable system energy to reach a minimum value;
carrying out constant strain rate high-temperature stretching simulation on the relaxed martensitic steel model to obtain the tensile strength of the defect-free martensitic steel model at different temperatures;
developing constant stress rate high-temperature creep simulation on the relaxed polycrystalline martensitic steel model to obtain an influence mechanism of the grain boundary angle and density at different temperatures on creep void nucleation and growth at the grain boundary;
developing constant stress rate high-temperature creep simulation on the relaxed polycrystal-vacancy martensite steel model to obtain an influence mechanism of vacancy concentration on creep void nucleation and growth at a grain boundary at different temperatures;
developing constant stress rate high-temperature creep simulation on the relaxed polycrystal-dislocation martensite steel model to obtain an influence mechanism of dislocation quantity at different temperatures on creep void nucleation and growth at a grain boundary;
and carrying out constant stress rate high-temperature creep simulation on the relaxed polycrystal-vacancy-dislocation martensite steel mould so as to obtain a coupling influence mechanism of vacancy concentration and dislocation quantity at different temperatures on creep cavitation nucleation and growth at a grain boundary.
Further defined, a model having a size of 20 to 100 lattice units in three coordinate axis directions is constructed, the lattice unit length being the lattice constant of the iron single crystal at the initial temperature.
Further defined, a grain boundary defect is preset in the martensitic steel model, and a polycrystalline martensitic steel model comprising 1 to 10 grains is constructed.
Further defined, vacancy defects are preset in the polycrystalline martensitic steel model at a concentration of 0-30% to construct a polycrystalline-vacancy martensitic steel model.
Further defined, dislocation defects at 0 to 5 are preset in the polycrystalline martensitic steel model to construct a polycrystalline-dislocation martensitic steel model.
Further defined, the concentration of 0 to 30% vacancy defects and 0 to 5 dislocation defects are simultaneously preset in the polycrystalline martensitic steel model to construct a polycrystalline-vacancy-dislocation martensitic steel model.
Further defined, the martensitic steel creep deformation is simulated using an EAM potential function having a total energy calculation expression:
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 is a periodic boundary condition set in all three directions x, y, z to enable the nanoscale molecular dynamics model to approximate an infinite system.
Further defined, the pressures in the x, y and z directions are always controlled to be 1 atmosphere.
Further defined, the relaxation time is between 0.5 nanoseconds and 5 nanoseconds.
Further defined, the constant strain rate high temperature stretch simulation parameters: the temperature is set to 400K-900K, and the strain rate is controlled to be 0.002.
Further defined, constant stress rate high temperature creep simulation parameters: the temperature is set to 400K-900K, and the stress is set to 20% -50% of the tensile strength of the flawless martensitic steel model at the corresponding temperature.
Based on a molecular dynamics simulation method, numerical simulation is carried out on the nucleation and growth process of the holes at the grain boundaries in the creep process of the martensitic steel at different environmental temperatures, so that the influence mechanism of the angles and the number of the grain boundaries, the vacancy concentration and the dislocation number on the nucleation and growth of the holes at the grain boundaries at different environmental temperatures is described, the understanding of the creep failure mechanism of the martensitic stainless steel is improved on a microscopic scale, and the development of a creep-resistant strategy is promoted.
The invention discovers through molecular dynamics simulation that when the stress exceeds nucleation stress, the holes begin to nucleate. The nucleation mechanism of the holes comprises the following three types: 1. during creep, grain boundary slippage causes voids 2 to appear at the three-grain boundary intersections, and under stress, the voids move and aggregate together through grain boundary slippage, which can cause creep void nucleation. 3. During creep, the accumulation of dislocations at the grain boundaries can lead to nucleation of voids at the grain boundaries.
The invention discovers through molecular dynamics simulation that the growth mechanism of creep voids comprises the following three types: 1. the growth rate of the pores is largely dependent on the grain boundary orientation and stress loading direction, and pores perpendicular to the loading direction are more likely to grow. 2. Stress concentration at the voids causes a negative stress gradient at the leading edge, which in turn causes vacancy defects to diffuse along the grain boundaries and void surfaces, causing more vacancies to accumulate at the voids and thus cause them to grow. 3. In the creep process, dislocation moves to the hole and is adsorbed to the surface of the hole under the action of stress field, so that the hole is promoted to grow continuously.
Drawings
FIG. 1 iron single crystal lattice model;
FIG. 2 martensitic steel model;
FIG. 3 is a polycrystalline martensitic steel model;
FIG. 4 a model of a polycrystalline-vacancy-dislocation martensitic steel.
Detailed Description
The invention is described in further detail below with reference to the drawings and examples.
Example 1
In the embodiment, the molecular dynamics modeling method for creep void nucleation and growth at the martensitic steel grain boundary is realized through the following steps:
and respectively taking crystal directions [100] [101] and [001] as x, y and z coordinate axis directions to construct a model with the size of 20-100 lattice units in the three coordinate axis directions. The model is filled with iron atoms conforming to the lattice arrangement, and the unit length of the lattice is the lattice constant of the iron single crystal at the initial temperature.
Iron atoms in the model are replaced in equal proportion according to the type of martensitic steel and the proportion of elements in the steel so as to establish a martensitic steel model containing multiple elements.
Presetting grain boundary defects in a martensitic steel model, and constructing a polycrystalline martensitic steel model containing 1-10 grains.
Vacancy defects with a concentration of 0 to 30% are preset in the polycrystalline martensitic steel model to construct a polycrystalline-vacancy martensitic steel model.
Dislocation defects at 0 to 5 points are preset in the polycrystalline martensitic steel model to construct a polycrystalline-dislocation martensitic steel model.
And simultaneously presetting 0-30% of vacancy defects and 0-5 dislocation defects in the polycrystalline martensitic steel model to construct the polycrystalline-vacancy-dislocation martensitic steel model.
And (3) potential function selection: and selecting a potential function capable of accurately simulating the creep deformation of the martensitic steel. 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 the basic relation of EAM theory, therebyThe relevant properties of the material are directly calculated.
Boundary condition selection: periodic boundary conditions are set in the x, y and z directions. The geometry of the cell satisfies a perfect two-dimensional tiling and as an object passes through one side of the cell, 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.
Temperature and pressure control: the temperature and three-way pressure of the system are controlled by NPT (isothermal and isobaric) ensembles. The pressures in the x, y and z directions are always controlled at 1 atmosphere.
Visualization and data analysis: data analysis is performed by using visual software OVITO, and nucleation and growth mechanisms of creep voids at grain boundaries are revealed through lattice analysis, co-neighbor analysis, dislocation analysis, stress analysis and potential energy distribution.
And (3) relaxing the martensitic steel model, the polycrystalline-vacancy martensitic steel model, the polycrystalline-dislocation martensitic steel model and the polycrystalline-vacancy-dislocation martensitic steel model for 0.5-5 nanoseconds under isothermal and isobaric ensemble (NPT) so as to enable the system energy to reach the minimum value.
And carrying out constant strain rate high-temperature stretching simulation on the relaxed martensitic steel model to obtain the tensile strength of the defect-free martensitic model at different temperatures. The temperature is set to 400-900K, and the strain rate is controlled to be 0.002.
And carrying out constant stress rate high-temperature creep simulation on the relaxed polycrystalline martensitic steel model to obtain the influence mechanism of the grain boundary angle and density on creep void nucleation and growth at the grain boundary at different temperatures. The temperature is set to 400-900K, and the stress is set to 20-50% of the tensile strength of the defect-free martensitic steel model at the corresponding temperature.
And carrying out constant stress rate high-temperature creep simulation on the relaxed polycrystal-vacancy martensite steel model to obtain an influence mechanism of vacancy concentration on creep void nucleation and growth at a grain boundary at different temperatures. The temperature is set to 400-900K, and the stress is set to 20-50% of the tensile strength of the defect-free martensitic steel model at the corresponding temperature.
And carrying out constant stress rate high-temperature creep simulation on the relaxed polycrystal-dislocation martensite steel model to obtain an influence mechanism of dislocation quantity at different temperatures on creep void nucleation and growth at a grain boundary. The temperature is set to 400-900K, and the stress is set to 20-50% of the tensile strength of the defect-free martensitic steel model at the corresponding temperature.
And carrying out constant stress rate high-temperature creep simulation on the relaxed polycrystal-vacancy-dislocation martensite steel mould so as to obtain a coupling influence mechanism of vacancy concentration and dislocation quantity at different temperatures on creep cavitation nucleation and growth at a grain boundary. The temperature is set to 400-900K, and the stress is set to 20-50% of the tensile strength of the defect-free martensitic steel model at the corresponding temperature.
Based on a molecular dynamics simulation method, numerical simulation is carried out on the nucleation and growth process of the holes at the grain boundaries in the creep process of the martensitic steel at different environmental temperatures, so that the influence mechanism of the angles and the number of the grain boundaries, the vacancy concentration and the dislocation number on the nucleation and growth of the holes at the grain boundaries at different environmental temperatures is described, the understanding of the creep failure mechanism of the martensitic stainless steel is improved on a microscopic scale, and the development of a creep-resistant strategy is promoted.
Claims (9)
1. The molecular dynamics simulation method for nucleation and growth of pores at grain boundaries in the creep process of martensitic steel is characterized by comprising the following steps:
taking crystal directions [100] [101] and [001] as x, y and z coordinate axis directions to construct a model, and filling iron atoms conforming to lattice arrangement in the model;
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;
presetting grain boundary defects with different angles and densities in a martensitic steel model, and constructing a polycrystalline martensitic steel model;
presetting vacancy defects with different concentrations in a polycrystalline martensitic steel model to construct a polycrystalline-vacancy martensitic steel model;
presetting different numbers of dislocation defects in a polycrystalline martensitic steel model to construct a polycrystalline-dislocation martensitic steel model;
simultaneously presetting vacancy defects with different concentrations and dislocation defects with different numbers in a polycrystalline martensitic steel model to construct a polycrystalline-vacancy-dislocation martensitic steel model;
selecting a potential function capable of simulating the creep deformation of the martensitic steel;
setting boundary conditions;
controlling the temperature and the three-way pressure of the system through an isothermal and isobaric ensemble;
performing data analysis by using visual software OVITO, and analyzing nucleation and growth mechanisms of creep voids at grain boundaries through lattice analysis, co-neighbor analysis, dislocation analysis, strain analysis and potential energy distribution;
relaxation of the martensitic steel model, the polycrystalline-vacancy martensitic steel model, the polycrystalline-dislocation martensitic steel model and the polycrystalline-vacancy-dislocation martensitic steel model under an isothermal and isobaric ensemble (NPT) to enable system energy to reach a minimum value;
carrying out constant strain rate high-temperature stretching simulation on the relaxed martensitic steel model to obtain the tensile strength of the defect-free martensitic steel model at different temperatures;
developing constant stress rate high-temperature creep simulation on the relaxed polycrystalline martensitic steel model to obtain an influence mechanism of the grain boundary angle and density at different temperatures on creep void nucleation and growth at the grain boundary;
developing constant stress rate high-temperature creep simulation on the relaxed polycrystal-vacancy martensite steel model to obtain an influence mechanism of vacancy concentration on creep void nucleation and growth at a grain boundary at different temperatures;
developing constant stress rate high-temperature creep simulation on the relaxed polycrystal-dislocation martensite steel model to obtain an influence mechanism of dislocation quantity at different temperatures on creep void nucleation and growth at a grain boundary;
and carrying out constant stress rate high-temperature creep simulation on the relaxed polycrystal-vacancy-dislocation martensite steel mould so as to obtain a coupling influence mechanism of vacancy concentration and dislocation quantity at different temperatures on creep cavitation nucleation and growth at a grain boundary.
2. The simulation method according to claim 1, wherein a model having a size of 20 to 100 lattice units in three coordinate axis directions is constructed, and the lattice unit length is a lattice constant of the iron single crystal at the initial temperature.
3. A simulation method according to claim 1, wherein grain boundary defects are preset in a martensitic steel model, and a polycrystalline martensitic steel model comprising 1 to 10 grains is constructed;
presetting vacancy defects with the concentration of 0-30% in a polycrystalline martensitic steel model to construct a polycrystalline-vacancy martensitic steel model;
presetting dislocation defects at 0-5 positions in a polycrystalline martensitic steel model to construct a polycrystalline-dislocation martensitic steel model;
and simultaneously presetting 0-30% of vacancy defects and 0-5 dislocation defects in the polycrystalline martensitic steel model to construct the polycrystalline-vacancy-dislocation martensitic steel model.
4. A simulation method according to claim 1, wherein the martensitic steel creep deformation is simulated using an EAM potential function, the total energy of the EAM potential function being 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.
5. A simulation method according to claim 1, characterized in that periodic boundary conditions are set in all three directions x, y, z to enable a nanoscale molecular dynamics model to approximate an infinite system.
6. A simulation method according to claim 1, wherein the pressures in the x, y and z directions are always controlled to 1 atmosphere.
7. A simulation method according to claim 1, characterized in that the relaxation time is 0.5-5 nanoseconds.
8. The simulation method according to claim 1, wherein the constant strain rate high temperature stretching simulation parameters: the temperature is set to 400K-900K, and the strain rate is controlled to be 0.002.
9. A simulation method according to claim 1, characterized in that the constant stress rate high temperature creep simulation parameters: the temperature is set to 400K-900K, and the stress is set to 20% -50% of the tensile strength of the flawless martensitic steel model at the corresponding temperature.
Priority Applications (1)
| Application Number | Priority Date | Filing Date | Title |
|---|---|---|---|
| CN202310350769.5A CN116417099B (en) | 2023-04-04 | 2023-04-04 | Simulation method for nucleation and growth of holes at grain boundary in creep process of martensitic steel |
Applications Claiming Priority (1)
| Application Number | Priority Date | Filing Date | Title |
|---|---|---|---|
| CN202310350769.5A CN116417099B (en) | 2023-04-04 | 2023-04-04 | Simulation method for nucleation and growth of holes at grain boundary in creep process of martensitic steel |
Publications (2)
| Publication Number | Publication Date |
|---|---|
| CN116417099A CN116417099A (en) | 2023-07-11 |
| CN116417099B true CN116417099B (en) | 2024-01-26 |
Family
ID=87055913
Family Applications (1)
| Application Number | Title | Priority Date | Filing Date |
|---|---|---|---|
| CN202310350769.5A Active CN116417099B (en) | 2023-04-04 | 2023-04-04 | Simulation method for nucleation and growth of holes at grain boundary in creep process of martensitic steel |
Country Status (1)
| Country | Link |
|---|---|
| CN (1) | CN116417099B (en) |
Citations (15)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| JPH04364461A (en) * | 1991-06-11 | 1992-12-16 | Ishikawajima Harima Heavy Ind Co Ltd | Measuring method for creep-damage-degree of metal material |
| JPH1123566A (en) * | 1997-07-08 | 1999-01-29 | Ishikawajima Harima Heavy Ind Co Ltd | Quantitative evaluation method for creep damage of heat resisting steel |
| EP1715086A1 (en) * | 2002-06-27 | 2006-10-25 | General Electric Company | Method for reducing defect concentrations in crystals |
| CN101196507A (en) * | 2007-12-28 | 2008-06-11 | 西安交通大学 | Method for predicting creep life of power boiler heatproof material |
| CN103966408A (en) * | 2013-01-30 | 2014-08-06 | 中国科学院金属研究所 | Technology for preparing multi-scale nitride-reinforced martensite heat-resistant steel |
| JP2014222751A (en) * | 2014-05-07 | 2014-11-27 | アギア システムズ エルエルシーＡｇｅｒｅ Ｓｙｓｔｅｍｓ ＬＬＣ | MITIGATION OF WHISKERS IN Sn FILMS |
| US9181597B1 (en) * | 2013-04-23 | 2015-11-10 | U.S. Department Of Energy | Creep resistant high temperature martensitic steel |
| CN108629147A (en) * | 2018-05-02 | 2018-10-09 | 西安电子科技大学 | A kind of polycrystal Geometric Modeling Method |
| CN109086507A (en) * | 2018-07-24 | 2018-12-25 | 北京航空航天大学 | A method of the evaluation deformability of nickel-base alloy containing point defect complex |
| CN110489934A (en) * | 2019-09-20 | 2019-11-22 | 长春理工大学 | The molecular dynamics construction method of micro-crack extension in a kind of monocrystalline and polycrystalline titanium |
| CN112071371A (en) * | 2020-08-28 | 2020-12-11 | 武汉大学 | Computer simulation method and device for substances and materials |
| CN113355494A (en) * | 2021-05-14 | 2021-09-07 | 西安文理学院 | Method for improving corrosion resistance of martensitic stainless steel |
| CN114034609A (en) * | 2021-10-28 | 2022-02-11 | 北京理工大学 | Metal material mechanical property prediction method considering micro texture |
| WO2022042522A1 (en) * | 2020-08-28 | 2022-03-03 | 武汉大学 | Computer simulation method and device for substances and materials |
| WO2023032423A1 (en) * | 2021-08-30 | 2023-03-09 | Ｊｆｅスチール株式会社 | High strength steel sheet, high strength plated steel sheet, methods for producing these, and member |
Family Cites Families (2)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| JP4188124B2 (en) * | 2003-03-31 | 2008-11-26 | 独立行政法人物質・材料研究機構 | Welded joints of tempered martensitic heat-resistant steel |
| US8871670B2 (en) * | 2011-01-05 | 2014-10-28 | The Board Of Trustees Of The University Of Illinois | Defect engineering in metal oxides via surfaces |
-
2023
- 2023-04-04 CN CN202310350769.5A patent/CN116417099B/en active Active
Patent Citations (15)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| JPH04364461A (en) * | 1991-06-11 | 1992-12-16 | Ishikawajima Harima Heavy Ind Co Ltd | Measuring method for creep-damage-degree of metal material |
| JPH1123566A (en) * | 1997-07-08 | 1999-01-29 | Ishikawajima Harima Heavy Ind Co Ltd | Quantitative evaluation method for creep damage of heat resisting steel |
| EP1715086A1 (en) * | 2002-06-27 | 2006-10-25 | General Electric Company | Method for reducing defect concentrations in crystals |
| CN101196507A (en) * | 2007-12-28 | 2008-06-11 | 西安交通大学 | Method for predicting creep life of power boiler heatproof material |
| CN103966408A (en) * | 2013-01-30 | 2014-08-06 | 中国科学院金属研究所 | Technology for preparing multi-scale nitride-reinforced martensite heat-resistant steel |
| US9181597B1 (en) * | 2013-04-23 | 2015-11-10 | U.S. Department Of Energy | Creep resistant high temperature martensitic steel |
| JP2014222751A (en) * | 2014-05-07 | 2014-11-27 | アギア システムズ エルエルシーＡｇｅｒｅ Ｓｙｓｔｅｍｓ ＬＬＣ | MITIGATION OF WHISKERS IN Sn FILMS |
| CN108629147A (en) * | 2018-05-02 | 2018-10-09 | 西安电子科技大学 | A kind of polycrystal Geometric Modeling Method |
| CN109086507A (en) * | 2018-07-24 | 2018-12-25 | 北京航空航天大学 | A method of the evaluation deformability of nickel-base alloy containing point defect complex |
| CN110489934A (en) * | 2019-09-20 | 2019-11-22 | 长春理工大学 | The molecular dynamics construction method of micro-crack extension in a kind of monocrystalline and polycrystalline titanium |
| CN112071371A (en) * | 2020-08-28 | 2020-12-11 | 武汉大学 | Computer simulation method and device for substances and materials |
| WO2022042522A1 (en) * | 2020-08-28 | 2022-03-03 | 武汉大学 | Computer simulation method and device for substances and materials |
| CN113355494A (en) * | 2021-05-14 | 2021-09-07 | 西安文理学院 | Method for improving corrosion resistance of martensitic stainless steel |
| WO2023032423A1 (en) * | 2021-08-30 | 2023-03-09 | Ｊｆｅスチール株式会社 | High strength steel sheet, high strength plated steel sheet, methods for producing these, and member |
| CN114034609A (en) * | 2021-10-28 | 2022-02-11 | 北京理工大学 | Metal material mechanical property prediction method considering micro texture |
Non-Patent Citations (4)
| Title |
|---|
| An evaluation of accelerated failure time models of stress-migration and stress-induced voiding failures under vias;Gavin D.R. Hall;《2015 IEEE International Reliability Physics Symposium》;全文 * |
| P92钢高温蠕变损伤分析;王学;潘乾刚;陈方玉;陶永顺;彭芳芳;;材料热处理学报(第02期);全文 * |
| 新型多尺度碳氮化物强化马氏体耐热钢的稳定性;张文凤;邹爱成;刘运强;叶东;刘晓刚;严伟;;材料导报(第20期);全文 * |
| 马氏体临界晶核的研究;袁长军;刘宗昌;;内蒙古科技大学学报(第01期);全文 * |
Also Published As
| Publication number | Publication date |
|---|---|
| CN116417099A (en) | 2023-07-11 |
Similar Documents
| Publication | Publication Date | Title |
|---|---|---|
| Kramer et al. | The third Sandia Fracture Challenge: predictions of ductile fracture in additively manufactured metal | |
| Prithivirajan et al. | Examining metrics for fatigue life predictions of additively manufactured IN718 via crystal plasticity modeling including the role of simulation volume and microstructural constraints | |
| Fan et al. | Cyclic plasticity at pores and inclusions in cast Al–Si alloys | |
| Zidane et al. | Development of an in-plane biaxial test for forming limit curve (FLC) characterization of metallic sheets | |
| Jivkov et al. | Elastic behaviour of a regular lattice for meso-scale modelling of solids | |
| Montagnat et al. | Measurements and full-field predictions of deformation heterogeneities in ice | |
| Paredes et al. | Ductile tearing analysis of TC128 tank car steel under mode I loading condition | |
| Bunge et al. | Formability of metallic materials: plastic anisotropy, formability testing, forming limits | |
| CN112883602B (en) | Multi-scale fatigue crack initiation life simulation prediction method | |
| Norman et al. | On the micro-and macroscopic elastoplastic deformation behaviour of cast iron when subjected to cyclic loading | |
| Jernkvist et al. | Multi-field modelling of hydride forming metals. Part I: Model formulation and validation | |
| Meade et al. | A multiscale experimentally-based finite element model to predict microstructure and damage evolution in martensitic steels | |
| CN116417099B (en) | Simulation method for nucleation and growth of holes at grain boundary in creep process of martensitic steel | |
| Arnaudov et al. | Micromechanical modeling of fatigue crack initiation in hydrogen atmosphere | |
| Arregui-Mena et al. | Characterisation of the spatial variability of material properties of Gilsocarbon and NBG-18 using random fields | |
| Meade et al. | Experimental study and multiscale modelling of the high temperature deformation of tempered martensite under multiaxial loading | |
| Liu et al. | Multi-scale modelling of evolving plastic anisotropy during Al-alloy sheet forming | |
| Pal et al. | Molecular dynamics simulation study of uniaxial ratcheting behaviors for ultrafine-grained nanocrystalline nickel | |
| Field et al. | Observation of deformation and lattice rotation in a cu bicrystal | |
| Gohari et al. | Effect of temperature on crack initiation in gas formed structures | |
| Brommesson et al. | 3D grain structure modelling of intergranular fracture in forged Haynes 282 | |
| CN116611204B (en) | Molecular dynamics modeling method for simulating martensitic transformation in steel structure containing nano-pores | |
| Zuo et al. | Multiscale numerical simulation of expansion response of hardened cement paste at dormant period of external sulfate attack | |
| Bunge et al. | Crystallographic texture and plastic anisotropy | |
| Luther et al. | Coupled cohesive zone representations from 3d quasicontinuum simulation on brittle grain boundaries |
Legal Events
| Date | Code | Title | Description |
|---|---|---|---|
| PB01 | Publication | ||
| PB01 | Publication | ||
| SE01 | Entry into force of request for substantive examination | ||
| SE01 | Entry into force of request for substantive examination | ||
| GR01 | Patent grant | ||
| GR01 | Patent grant |