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Prediction method for regulating and controlling effect of added element on solid solubility of target element and application of prediction method

A technology of adding elements and target elements, which is applied in the field of metal materials, can solve problems such as excessive time and resources, lack of regulation, and cost, and achieve accurate prediction effects, save R&D costs, and reduce blindness

Active Publication Date: 2021-06-18
NEW MATERIAL INST OF SHANDONG ACADEMY OF SCI
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  • Application Information

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Problems solved by technology

[0005] Moreover, since there is still a lack of theory to predict the effect of adding elements on the solid solubility of target elements, the alloy design work in this area can only be carried out through the traditional experimental "trial and error method", which consumes a lot of time and resources.

Method used

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  • Prediction method for regulating and controlling effect of added element on solid solubility of target element and application of prediction method
  • Prediction method for regulating and controlling effect of added element on solid solubility of target element and application of prediction method
  • Prediction method for regulating and controlling effect of added element on solid solubility of target element and application of prediction method

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Embodiment 1

[0079] This embodiment adds an element to the prediction method of the target element solid solubility regulation. figure 1 Indicated. First, a metal matrix, a dual solid solution, a trim sol.stal lattice model is constructed. Secondly, the structural optimization and static computation of the first sexy principle is obtained, and the cell volume and internal concentration energy of the above model and the volume and the embedded energy of the first coordination layer are obtained. According to the above four parameters, it is clear that the addition of elements cause the solid solution from expanding the numerical evolution in the ternary process. If the addition element causes the parameter value in the primary binary solid solution to the metal matrix, the differential electron density in the tri-solid solution is introduced, and the regulation of the addition of elements in the alloy to achieve effective prediction.

Embodiment 2

[0081] Take Ca, Y, Sn, Zn as an example, the regulation of Ca, Y, Sn in the mg alloy is predicted, respectively, and the regulation of Zn solid solutions of Zn is predicted.

[0082] With Zn as the target element, Ca, Y, Sn is added element, constructs MG matrix, binary mg-Zn solid solution model, target element and the addition of the first coordination layer without shared atoms Mg-Zn-Ca, Mg -Zn-y, mg-Zn-Sn solid solution model Figure 2-4 Indicated.

[0083] Structural optimization is implemented in the above model, and the optimized structure is static, calculate the cell volume and internal strength, such as Figure 5 with Figure 6 Indicated. The calculation parameter is selected: the plane wave truncation can be greater than or equal to 500EV, the Brillin area mesh density is greater than or equal to 9 × 9 × 5. The total energy convergence of the system is less than or equal to 5 × 10 -6 EV / CELL, single atomic force convergence criterion is less than or equal

[0084] Calcu...

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Abstract

The invention relates to the technical field of metal materials, in particular to a method for predicting the regulation effect of elements added in alloy on the solid solubility of a target element and application of the method. The prediction method comprises the following steps: respectively constructing a metal matrix crystal model, a binary solid solution crystal model, a ternary solid solution crystal model and a monatomic model of matrix elements, target elements and additive elements, wherein the ternary solid solution is selected from unit cells without shared atoms in first coordination layers of the target elements and the additive elements; obtaining the unit cell volume and cohesive energy of the model and the inner volume and embedding energy of a first coordination layer through structural optimization and static self-consistency calculated according to a first principle, and observing the numerical evolution trend of the metal-based solid solution in the process of expanding from binary to ternary caused by adding elements; according to the numerical evolution trend, introducing the differential electron density of the ternary solid solution, and effectively predicting the regulation effect of the added element on the solid solubility of the target element. According to the method, element design basis is provided for development of novel alloy through theoretical calculation, and alloy design blindness is reduced.

Description

Technical field [0001] The present invention relates to the technical field of metallic materials, and more particularly to prediction methods for adding elements to target elements in alloys and their applications. Background technique [0002] The information disclosed in the background is only intended to increase the understanding of the overall background of the present invention, and is not necessarily considered to recognize or imply that the information is intended to be a prior art known to those of ordinary skill in the art. [0003] With the industry development of 3C electronic equipment, vehicles, the application demand for metal materials is increasing. However, the existing mature alloy grades have been difficult to meet the performance requirements of the application, so the design and development of new alloys is urgently needed. Solidization is one of the main ideas of improving alloy mechanical properties, and the alloy in this idea is designed to be the core p...

Claims

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Application Information

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IPC IPC(8): G16C20/30
CPCG16C20/30Y02P10/25
Inventor 王瑨马堂鹏周吉学程开明詹成伟赵国辰孙佳星刘运腾吴建华修大鹏王西涛
Owner NEW MATERIAL INST OF SHANDONG ACADEMY OF SCI
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