A method for predicting crystal structure

A crystal structure and prediction method technology, applied in chemical property prediction, molecular entity identification, design optimization/simulation, etc., to achieve the effect of comprehensive crystal structure, strong reliability and high accuracy

Active Publication Date: 2021-11-09
NORTHWESTERN POLYTECHNICAL UNIV
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  • Abstract
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  • Claims
  • Application Information

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Problems solved by technology

[0005] The embodiment of the present application provides a crystal structure prediction method, which solves the technical problem in the prior art that the crystal structure cannot be completely predicted only by experimental research, and achieves a comprehensive prediction of the crystal structure and high accuracy of the prediction results , Reliable technical effect

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  • A method for predicting crystal structure
  • A method for predicting crystal structure
  • A method for predicting crystal structure

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Embodiment 1

[0054] It should be noted that the method for predicting the crystal structure of hafnium boride is taken as an example in the embodiment of the present application, but the present invention is not limited to the method for predicting the crystal structure of hafnium boride.

[0055] A method for predicting the crystal structure provided in the embodiment of the present application, such as figure 1 shown, including:

[0056] Step 110: Using energy as the screening standard to predict the fixed composition structure to obtain the most stable crystal structure;

[0057] Further, VASP software was used to optimize the geometric structure and calculate the total energy of the hafnium boride crystal structure. The parameter settings include: using the full electron projection plus wave method, the generalized gradient approximates the Perdew-Burke-Ernzerhof form, and the plane wave cutoff energy is set to 500eV, the reciprocal space k-point grid resolution is

[0058] Specifi...

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PUM

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Abstract

A crystal structure prediction method provided by the present application relates to the technical field of material structure, and the method includes: obtaining the most stable crystal structure; taking the most stable crystal structure and the comparative crystal structure as research objects; obtaining the research object Lattice dynamics stability, obtaining the mechanical stability of the research object; obtaining the free energy of the research object at different temperatures, comparing the influence of temperature on the energy of the research object; analyzing the structural characteristics of the research object , and obtain different types of crystal structures; according to the lattice dynamics stability of the research object, the mechanical stability, the influence of the temperature on the energy of the research object, the chemical bond type and The strength and the mechanical properties are obtained from the hafnium boride crystal structure performance analysis results. It has achieved the technical effects of comprehensive prediction of crystal structure, high accuracy and strong reliability of prediction results.

Description

technical field [0001] The invention relates to the technical field of material structures, in particular to a method for predicting crystal structures. Background technique [0002] In recent years, researchers have conducted many studies on transition metal boride systems using theoretical prediction techniques of crystal structures. Predicting the crystal structures of transition metal borides with different proportions theoretically and then studying their theoretical properties will undoubtedly play a very important guiding role in the experimental synthesis and practical application of transition metal borides. [0003] However, in the process of realizing the technical solution of the invention in the embodiment of the present application, the inventor of the present application found that the above-mentioned technology has at least the following technical problems: [0004] In the prior art, because transition metal borides can often form stable crystal structures w...

Claims

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G16C20/20G16C20/30
CPCG16C20/20G06F30/20
Inventor 曾庆丰魏晓婷张琪刘宁
Owner NORTHWESTERN POLYTECHNICAL UNIV
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