Method for simulating precipitation of low-alloy high-strength steel titanium carbide

A low-alloy, high-strength, simulation technology, which is applied in computational theoretical chemistry, special data processing applications, instruments, etc., can solve the problem of large size limitation of the simulation system, inability to describe the formation mechanism of carbides, and inability to meet the environmental requirements of carbides of alloying elements and other issues, to achieve the effect of reducing the amount of calculation and reducing the cost of calculation

Inactive Publication Date: 2018-10-16
SUZHOU INST OF INDAL TECH
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  • Summary
  • Abstract
  • Description
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  • Application Information

AI Technical Summary

Problems solved by technology

[0006] (1) Numerical models can predict the growth and decomposition of carbonitride clusters and precipitates to some extent, but these studies focus on the time evolution of carbide growth and cannot describe the formation mechanism of carbides in alloy steels
Although classical nucleation theory plays an important role in the study of second-phase precipitation, this method cannot accurately predict the nucleation of second-phase clusters due to its parametric factors depending on the concentration of nucleation sit

Method used

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Examples

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Example Embodiment

[0046] Example 1

[0047] Study on precipitation of second phase titanium carbide in titanium-containing low-alloy high-strength steel.

[0048] Create side length as The periodic ferrite (bcc Fe) matrix. After the iron matrix is ​​established, a dislocation line is set along the x-axis in the iron matrix, and its Burgers vector is b=1 / 2[100]Fe, and the titanium carbide nucleation and precipitation position is established.

[0049] Place 20 carbon atoms and 20 titanium atoms in the iron matrix. The potential energy of the simulated system is set to the 2NN MEAM potential energy of Fe-Ti-C (the second-neighbor modified embedded atom potential). The relaxation process of this embodiment adopts the steepest descent algorithm, which is performed under an isothermal and isostatic ensemble at a temperature of 300K, and the running time is set to 2ns to achieve system equilibrium. The purpose of relaxation is to reduce the influence of internal stress on the calculation results. The ru...

Example Embodiment

[0060] Example 2

[0061] Study on precipitation of second phase titanium carbide in titanium-containing low-alloy high-strength steel.

[0062] Set the side length to The periodic iron matrix. A dislocation line is set along the x-axis in the iron matrix, and its Burgers vector is b=1 / 2[100]Fe to establish the nucleation and precipitation position of titanium carbide.

[0063] Place 20 titanium atoms in the iron matrix and 30, 40, and 50 carbon atoms respectively. The potential energy of the simulated system is set to the 2NN MEAM potential energy of Fe-Ti-C. Perform relaxation, set the steepest descent algorithm, and run the lower system at a temperature of 300K for 2ns to achieve system equilibrium.

[0064] The precipitation process of titanium carbide clusters is set to run under the canonical ensemble. The thermal balance setting of the simulation system is controlled by the Nose-Hoover temperature control method, and the statistical average value is set every 10ps. The int...

Example Embodiment

[0070] Example 3

[0071] Study on precipitation of second phase titanium carbide in titanium-containing low-alloy high-strength steel.

[0072] Establish periodic iron matrix. After the cube iron matrix is ​​established, a dislocation line is set along the x-axis in the iron matrix, and its Burgers vector is b=1 / 2[100]Fe to establish the nucleation and precipitation position of titanium carbide.

[0073] Place 20 carbon atoms and 20 titanium atoms in the iron matrix. The potential energy of the simulated system is set to the 2NN MEAM potential energy of Fe-Ti-C. The relaxation process of this embodiment adopts the steepest descent algorithm, which is performed under an isothermal and isostatic ensemble at a temperature of 300K, and the running time is set to 2ns to achieve system equilibrium.

[0074] The precipitation process of titanium carbide clusters is set to run under the canonical ensemble. The thermal balance setting of the simulation system is controlled by the Nose-Hoov...

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Abstract

The invention relates to a method for simulating precipitation of low-alloy high-strength steel titanium carbide. Molecular dynamics is adopted for simulation, and the simulation is realized by Lammpssoftware. The method includes six steps of establishment of a ferrite matrix, establishment of a titanium carbide nucleation precipitation site, realization of a titanium carbide precipitation equilibrium system, setting of titanium carbide precipitation control conditions, titanium carbide cluster precipitation, and data collection and analysis. Compared with the prior art, the invention has thebeneficial technical effects that: (1) a simulation method for titanium carbide cluster precipitation in an iron matrix is established, thereby realizing the research on the titanium carbide precipitation mechanism of low-alloy high-strength steel at the atomic level, revealing the titanium carbide precipitation mechanism, and making up the defect of a macroscopic experiment; (2) the relationshipbetween the size and quantity of titanium carbide in the low-alloy high-strength steel is established, which is very important for the study of the low-alloy high-strength steel at the atomic level;and (3) the computational amount of a general numerical simulation method is reduced, and the computational cost is also reduced.

Description

technical field [0001] The invention relates to the field of metal materials, in particular to a method for simulating precipitation of titanium carbide in low-alloy high-strength steel. Background technique [0002] Low-alloy high-strength steel (HSLA steel) is based on ordinary carbon steel with a carbon content of less than 0.20%, and by adding alloy elements not higher than 2.5%, it has a better performance than ordinary carbon structural steel. mechanical properties. The mechanical properties of low-alloy high-strength steel are closely related to the precipitation behavior of the second phase of alloying elements. During the solidification and cooling process of the low-alloy high-strength steel slab, elements such as V, Ti and Nb are precipitated in the form of carbides. The precipitation of these second-phase compounds changes the microstructure of the low-alloy high-strength steel and directly affects the hardness and toughness of the steel. Due to the small size...

Claims

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Application Information

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IPC IPC(8): G06F19/00
CPCG16C10/00
Inventor 吕亚男
Owner SUZHOU INST OF INDAL TECH
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