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A Modeling Method for Disordered Solid Solution Materials with Chemical Short Program Characteristic

A modeling method and short program technology, applied in the field of disordered solid solution material modeling, can solve problems such as unintuitive methods, inability to handle, and chemical short programs that cannot directly obtain the structure, so as to avoid complexity and realize the structure efficiently. Disorder, easy-to-achieve effects

Active Publication Date: 2020-01-24
INST OF APPLIED PHYSICS & COMPUTATIONAL MATHEMATICS +1
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  • Claims
  • Application Information

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Problems solved by technology

However, the existing modeling methods have the following disadvantages: first, the method is not intuitive, and the chemical short program of the structure cannot be obtained directly; second, it cannot deal with structures with multiple types of chemical short program parameters

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  • A Modeling Method for Disordered Solid Solution Materials with Chemical Short Program Characteristic
  • A Modeling Method for Disordered Solid Solution Materials with Chemical Short Program Characteristic
  • A Modeling Method for Disordered Solid Solution Materials with Chemical Short Program Characteristic

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Embodiment Construction

[0043] In the description of the present invention, the terms "first", "second", and "third" are used for descriptive purposes only, and cannot be understood as indicating or implying relative importance.

[0044] 1. Define chemical short program parameters

[0045] The modeling scheme used in the present invention is based on the special quasi-random structure (SQS) method or the similar atomic environment (SAE) method or other methods for describing the long-range disorder of the structure. On the basis of this method, an objective function describing the condition of structured short programs is introduced. The objective function is based on chemical short program parameters, the typical representative of which is Cowley short program parameters.

[0046] Preferably, the chemical short program parameters of the present invention are based on: in the modeling configuration of the disordered solid solution material, the ratio of the second element atom to the first element ato...

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Abstract

The invention relates to a disordered solid solution material modeling method. The disordered solid solution material modeling method introduces an objective function describing the condition of a structure short program, wherein the objective function is constructed based on chemical short program parameters, avoids the complexity of a special quasi-random structure method in the prior art, and can generate a disordered solid solution material structure which can satisfy a plurality of chemical short program parameter limitation conditions.

Description

technical field [0001] The invention relates to disordered solid solution material modeling, in particular to a disordered solid solution material modeling method with chemical short program characteristics. Background technique [0002] High-performance alloy materials are the material basis of the high-end manufacturing power strategy and the forerunner of high-tech development. As the working conditions of materials become more and more harsh, the requirements for material performance are also getting higher and higher. High-performance alloy materials are usually achieved by adding multiple elements to alloy together. In order to reduce the blindness and complexity of adding alloying elements, the design of alloy composition is crucial to the development of high-performance complex alloy materials. It is the transformation from the traditional model of experience-guided experiments to the new model of theoretical prediction and experimental verification in the developme...

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G16C20/20
CPCG16C20/20
Inventor 宋海峰林德烨田付阳赵亚帆高兴誉周愈之刘瑜张弓木
Owner INST OF APPLIED PHYSICS & COMPUTATIONAL MATHEMATICS