Simulation method for researching characteristics of cubic zirconium oxide doped Y and Nb composite material

A technology of cubic zirconia and composite materials, applied in the field of materials science, to achieve the effects of wide application, good repeatability and simple operation

Active Publication Date: 2019-07-09
YANGEN UNIV
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Problems solved by technology

[0005] Aiming at the deficiencies in the prior art, the purpose of the present invention is to provide a method for researching and simulating the properties of a composite materi...

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  • Simulation method for researching characteristics of cubic zirconium oxide doped Y and Nb composite material
  • Simulation method for researching characteristics of cubic zirconium oxide doped Y and Nb composite material
  • Simulation method for researching characteristics of cubic zirconium oxide doped Y and Nb composite material

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Embodiment Construction

[0047]In order to make the technical means, creative features, goals and effects achieved by the present invention easy to understand, the present invention will be further described below in conjunction with specific embodiments.

[0048] see Figure 1-Figure 11 , the present invention provides a kind of scheme of the research simulation method of the composite material characteristic of cubic zirconia doped Y, Nb:

[0049] A method for researching and simulating the properties of a composite material doped with cubic zirconia Y and Nb, which is for the model construction of the composite material, the calculation of the energy band structure of the system, the electronic energy state density, and the law of optical absorption and reflection changes. In order to solve the above problems, the technical solution taken by the present invention is the following steps:

[0050] (1) Collect the x-ray diffraction data of the experimental sample, and transfer the data information fi...

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Abstract

The invention discloses a simulation method for researching characteristics of cubic zirconium oxide doped Y and Nb composite material. A first principle based on a density functional theory is adopted. ZrO2 is taken as a matrix. Y and Nb doping of specific transition elements is carried out on the ZrO2. A rough model is established firstly, a stable crystal model is constructed through calculation, the energy band structure, the wave division state density and the optical characteristics of the ZrO2 are calculated and analyzed, and the method is low in cost, easy to operate, high in accuracy,wide in application range and good in repeatability. According to the method, a Y and Nb co-doped stable composite model is constructed for the first time. Changes of energy bands before and after acomposite system are given, and the change rule is revealed to analyze the change reason.Meanwhile, the optical property of the composite system is calculated, and a theoretical basis is laid for developing novel multifunctional crystal materials.

Description

technical field [0001] The invention relates to a method for researching and simulating the properties of a composite material doped with cubic zirconia and Y and Nb, and belongs to the field of material science. Background technique [0002] ZrO2 has a wide band gap and high dielectric constant k value as a new type of transition metal oxide material. It is very optimistic in the microelectronics industry, and it is believed to have a strong value to be discovered. The important thing is that ZrO2 has applications in many aspects, such as the use of protective layers, luminescent materials and cathode materials of solid fuel cells and oxygen sensors, which have more stable chemical properties. It is stronger than other materials in terms of ability and ion migration ability. ZrO2 is increasingly arousing people's interest because of its many excellent properties. In recent years, although some foreign researchers have studied its structure, the research on its magnetic pr...

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Application Information

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IPC IPC(8): G06F17/50
CPCG06F30/20
Inventor 温新竹彭玉颜秦少平
Owner YANGEN UNIV
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