Novel material gene decoding and novel material structure and function predicating method

Abstract

The invention discloses a novel material gene decoding and novel material structure and function predicating method which relates to the cross technology field of novel material technology and computer. The method comprises the following steps of storing and visualizing the gene characteristic parameter of all elements or groups; performing big data mining on a novel material database, and settinga material characteristic function F; according to decoding to the material gene characteristic, defining a relation among the material characteristic function F, a material synthesis structure and an environment parameter; generating a high-flux calculating script, and submitting to a supercomputing platform for calculation. According to the method of the invention, through technologies of determining a structure required for determining the gene characteristic and the heredity expression of the material and the synthesis environment parameter, and mass candidate material structures are generated according to the determined material gene characteristic; after high-flux calculation, through setting a characteristic function F threshold, the property and the synthesis environment parameterare predicated, thereby facilitating novel material gene cracking and performing characteristic and function predication on the novel material according to the novel material gene.

Description

technical field [0001] The invention belongs to the technical field, and in particular relates to a novel material gene decoding method and a novel material structure and function prediction method. Background technique [0002] Due to the diversity of its genes, organisms show very rich species characteristics, and the synthesis of new materials shows similar properties. All materials are composed of elements in different proportions and structures, and there are only 118 chemical elements in total, but the composition The properties of various materials also show extremely high diversity, such as ferroelectric materials, ferromagnetic materials, multiferroic materials, etc., and their applications cover all aspects of human life, such as: information materials, energy materials, biological materials, Automotive materials, nanomaterials, superconducting materials, etc. At this time, the demand for new materials with special properties is becoming stronger and stronger, esp...

AI Technical Summary

Problems solved by technology

[0004] However, the deciphering of material genes is extremely complex, there are infinite possibilities for the arrangement and combination of atoms, and there are many factors affecting the experimental synthesis of materials, it is difficult to understand the genetic characteristics of materials, as well as the structure and environment that induce their genetic characteristics

Images