Method for describing material crystal structure and application thereof
A crystal structure, structure-based technology, applied in computer materials science, instrumentation, informatics, etc., can solve problems such as difficulty in realization, unreasonable identification results, and inapplicability to crystal structure analysis.
Active Publication Date: 2019-08-27
PEKING UNIV SHENZHEN GRADUATE SCHOOL
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Problems solved by technology
If the global threshold is set, the recognition results obtained will inevitably be unreasonable, and recognition errors will occur for a few distorted structures; and if the difference threshold is set for a specific structure, it is necessary to manually analyze and process millions of crystal structures one by one. also difficult to achieve
Therefore, the existing traditional methods for describing the crystal structure of materials are difficult to compare, analyze and calculate the crystal structure of materials through computers, and are not suitable for crystal structure analysis in the era of big data.
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[0055]This example describes the method for the crystal structure of materials, using atoms and / or structural units in the crystal structure as points; connections between atoms and / or structural units as edges; using points, edges, and the relationship between points and edges Describe the connection relationship between atoms and / or structural units in the crystal structure, so as to realize the description of the material crystal structure. Further, according to the crystal structure described by points and edges, these points and edges are constructed as a graph, that is, starting from each atom or structural unit as the center, several layers are expanded outward, and the outwardly expanded crystal structure is transformed into a finite size of the graph. The crystal structure described by the method in this example, as well as the constructed diagram, can be conveniently realized by computer language, so that the comparison, analysis and operation of the crystal structur...
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The invention discloses a method for describing a material crystal structure and an application thereof. The method for describing the material crystal structure comprises the steps of using atoms and / or structure elements in the crystal structure as points; using the connections between atoms and / or structure elements as sides; and describing the connection relation between the atoms and / or structure elements in the crystal structure by means of the points, the sides and the relation between the points and the sides, thereby realizing crystal structure description. According to the method ofthe invention, the crystal structure of the material is creatively described in a point-and-side manner, and large amount of tedious connection information between the points and the lines can be stored through a computer language, thereby facilitating computer operation. According to the method of the invention, the atoms and the crystal structure in a physics world can be conveniently constructed in the computer language, and existing algorithms in the computer field can be directly used for comparing, analyzing and operating the property of the material, and large-scale batch processing ofthe crystal structure can be performed. Furthermore a basis is laid for material database construction and computer analysis of material properties.
Description
technical field [0001] The present application relates to the technical field of crystal structure analysis of materials, in particular to a method for describing the crystal structure of materials and its application. Background technique [0002] As an important part of material characteristics, the crystal structure of materials is widely used in all aspects of life. In order to accelerate the research and development process of crystal structure, the method of computer simulation of crystal is gradually developed and begins to play a role in the research and development of new materials. In the last five years, with the development of the Materials Genome Project, the trend of material structure databases and computer algorithms being applied to the field of materials has become more and more obvious. More and more material research and development began to use the process from computer design to experimental synthesis. Materials databases also play an important role i...
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IPC IPC(8): G16C60/00
CPCG16C60/00
Inventor 潘锋翁谋毅王志
Owner PEKING UNIV SHENZHEN GRADUATE SCHOOL