Metal oxide interface control method
An interface control and oxide technology, applied in design optimization/simulation, special data processing applications, instruments, etc., can solve the problems of long development cycle, low hit rate, and high computing resource requirements, so as to save test costs and improve research and development. The effect of efficiency
Active Publication Date: 2018-02-16
CHINA BUILDING MATERIALS ACAD
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Problems solved by technology
In the past research, the "trial and error method" was often used, lacking systematic theoretical guidance, long development cycle, high energy consumption and low hit rate, it is difficult to meet the requirements of today's society for the development of new materials; in recent years, the internationally popular materials Driven by the genome, high-throughput theoretical calculation has become a solution to this problem, but high-throughput theoretical calculation requires high computing resources, which limits its application
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[0044] The present embodiment provides a kind of control ZnO and ZrO 2 interface methods such as figure 1 shown.
[0045] The control ZnO and ZrO that present embodiment provides 2 The interface method includes the following steps:
[0046] Download ZnO and ZrO from the Online Materials Database 2 The original unit cell configuration file of the oxide, where the unit cell configuration of ZnO is as follows figure 2 Shown, ZrO 2 The unit cell configuration is as image 3 shown;
[0047] Import the configuration files in the above steps into the structural view software and cut the corresponding surfaces respectively, the ZnO(0001) surface is as follows Figure 4 Shown, ZrO 2 The (111) face such as Figure 5 shown;
[0048] Using the structural view software, dock the two oxide surfaces in the above steps to obtain the oxide interface model, such as Image 6 shown;
[0049] After calculation, in this interface, ZnO and ZrO 2 The mismatch ratio is 10.1.
[0050] Ra...
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The invention relates to a metal oxide interface control method. The method comprises the steps of obtaining crystal cell configurations of two oxides, and building an oxide interface model by adopting the two crystal cell configurations; calculating a mismatch degree of the oxide interface model, and when the mismatch degree is greater than n%, adjusting the crystal cell configurations, buildinga first oxide interface by utilizing the adjusted crystal cell configurations, and obtaining physical properties of the first oxide interface; and when the mismatch degree is smaller than or equal ton%, doping the oxide interface with proper elements, building a second oxide interface, and obtaining physical properties of the second oxide interface. The invention provides a design method for controlling a crystal cell constant through atoms instead of doping by utilizing a computer analog technology and a data mining technology to reduce an interface stress; and the method is of important guiding significance for metal oxide film and coating preparation.
Description
technical field [0001] The invention relates to the technical field of interface materials, in particular to a design method for regulating internal stress in a metal oxide interface model based on a density functional method and data mining technology. Background technique [0002] In recent years, with the development of advanced epitaxial thin film growth technology, in experimental research, molecular beam epitaxy and pulsed laser deposition technology can be used to prepare thin film structures with atomic level flatness, and transition metal oxide interfaces have been widely studied. It is becoming one of the hot spots in condensed matter physics and materials science. Exotic and different physical properties from bulk materials can be achieved by constructing different heterostructures, making the metal oxide interface results have broad application prospects in scientific and technological innovation. [0003] Good interfacial adhesion is a mechanical property index...
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IPC IPC(8): G06F17/50G06K9/62
CPCG06F2119/06G06F30/20G06F18/214G06F18/2411
Inventor 孙文明张艳鹏刘静汪洪
Owner CHINA BUILDING MATERIALS ACAD