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

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...

AI Technical Summary

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 material of cubic zirconia doped with Y and Nb, so as to solve the problem of stabilizing the cubic phase ZrO2 at room temperature by calculating and simulating the doping of Y and Nb. question

Images