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Method for researching and simulating corrosion resistance of metal matrix doped with alloy elements

A technology of metal matrix and alloy elements, which is applied in the field of materials science, can solve the problems of high cost and long research cycle, and achieve the effects of high accuracy, consistent regularity, and shortened research cycle

Pending Publication Date: 2020-12-15
SHOUGANG CORPORATION
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  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

[0004] The invention provides a method for researching and simulating the corrosion resistance of metal substrates doped with alloy elements, which solves the problem of adding corrosion-resistant alloy elements to iron metal substrates in the prior art, and then conducts experiments on pilot products through industrial pilot tests. The research method of laboratory performance evaluation brings the problems of long research cycle and high cost

Method used

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  • Method for researching and simulating corrosion resistance of metal matrix doped with alloy elements
  • Method for researching and simulating corrosion resistance of metal matrix doped with alloy elements
  • Method for researching and simulating corrosion resistance of metal matrix doped with alloy elements

Examples

Experimental program
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Embodiment 1

[0102] The alloy atoms in Example 1 are Cr atoms.

[0103] (1) Search through literature (KLAVER T P.Defect and solute properties in dilute Fe-Cr-Ni austenitic alloys from first principles[J].Phys.Rev.B,2012, 85:174111-1-23.) to obtain The lattice constant of face-centered austenite Fe is the lattice constant Import the first-principle calculation software VASP 5.2 to construct the metal matrix model;

[0104] (2) Replace 1 Fe atom with 1 Cr atom, adsorb 1 oxygen atom, and select medium for the calculation accuracy, so set the supercell size to 3×3×3;

[0105](3) Due to the repeatability of metal atom positions in the Fe matrix supercell, there is only one position where Cr atoms can replace Fe atoms. After energy optimization, a metal replacement model with the most stable spatial position of Cr atoms is obtained;

[0106] (4) Set the surface oxygen atom adsorption positions on the metal replacement model, which are top position (top position), hollow position (vacancy p...

Embodiment 2

[0119] The alloy atoms in Example 2 are Ni atoms.

[0120] (1) Search through literature (I.A.ABRIKOSOV,A.E.KISSAVOS.Competition between magnetic structures in the Fe rich fcc Fe-Ni alloys[J].Phys.Rev.B, 2007,76:014434-1-15.) to obtain the noodle center The lattice constant of austenitic Fe is the lattice constant Import the first-principle calculation software VASP 5.2 to construct the metal matrix model;

[0121] (2) Replace 1 Fe atom with 1 Ni atom, adsorb 1 oxygen atom, and select medium for the calculation accuracy, so set the supercell size to 3×3×3;

[0122] (3) Due to the repeatability of the position of the metal atom in the supercell of the Fe matrix, there is only one position where the Ni atom replaces the Fe atom. After energy optimization, a metal replacement model with the most stable space position of the Ni atom is obtained;

[0123] (4) Set the surface oxygen atom adsorption positions on the metal replacement model, which are top position (top position),...

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Abstract

According to the invention, the method includes building a metal replacement adsorption model doped with alloy elements and a metal matrix adsorption model not doped with alloy elements; calculating the metal replacement adsorption model and the metal matrix adsorption model through a generalized gradient approximate functional model in a density functional theory of a first principle; and obtaining the oxygen atom adsorption energy, the oxygen atom state density and the oxygen atom charge transfer amount of the metal replacement adsorption model, and obtaining the oxygen atom adsorption energy, the oxygen atom state density and the oxygen atom charge transfer amount of the metal matrix adsorption model. The invention provides a brand-new method for evaluating the corrosion resistance of ametal matrix material after alloy elements are added. As modeling and calculation are carried out in a computer, the oxygen atom adsorption energy, the oxygen atom state density and the oxygen atom charge transfer amount of different adsorption models can be calculated in about 12 days, the research period is greatly shortened, and meanwhile, the cost investment is reduced; and the simulation result is compared with laboratory data, the regularity is consistent, and the accuracy is high.

Description

technical field [0001] The invention belongs to the field of materials science, and in particular relates to a research simulation method for the corrosion resistance performance of a metal matrix doped with alloy elements. Background technique [0002] Metal matrix materials are widely used in many industries due to their high mechanical strength, good weldability, ductility and machinability. In the actual production process, it is often necessary to add Cr, Ni, Ti, Nb, Mo, Mn and other alloying elements to the metal matrix to obtain special properties such as high strength, high toughness, wear resistance, corrosion resistance, low temperature resistance, and high temperature resistance. performance. [0003] The traditional method of researching the performance of metal products is to add a certain amount of alloying elements to the metal matrix, and then carry out laboratory performance evaluation after pilot smelting and rolling. The entire research cycle takes 1-6 mo...

Claims

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Application Information

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IPC IPC(8): G06F30/20G16C10/00G16C60/00G01N33/204
CPCG06F30/20G16C10/00G16C60/00G01N33/204
Inventor 许斐范曹建平杨建炜姜杉刘立伟高立军
Owner SHOUGANG CORPORATION
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