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Perovskite material crystal structure optimization method based on combination of theory and experiment

A technology of perovskite material and crystal structure, applied in organic chemistry methods, chemical instruments and methods, preparation of organic compounds, etc. The effect of increasing the difficulty of optimization

Pending Publication Date: 2022-01-07
CHENGDU UNIV OF INFORMATION TECH
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  • Description
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Problems solved by technology

However, in a complex mixed environment where γ-rays and neutrons co-exist, a single ray-shielding material cannot yet achieve comprehensive shielding of neutrons and γ-rays

Method used

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  • Perovskite material crystal structure optimization method based on combination of theory and experiment
  • Perovskite material crystal structure optimization method based on combination of theory and experiment
  • Perovskite material crystal structure optimization method based on combination of theory and experiment

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example 1

[0033] In this embodiment, the first-principle calculations based on density functional theory are all completed with the VASP software package, and all calculations have considered the Van der Waals correction (Vdw). The exchange-correlation functional used in all calculations is the PBE (Perdew Burke Ernzerhof) functional in the generalized gradient approximation (GGA), and the electron-ion interaction is described by the PAW plus plane wave method. to MAPbBr 3 The structure is tested for convergence, and 500eV is taken as the plane wave cutoff energy. In addition, a k-point network of size 7×9×7 is automatically generated using the Monkhorst-Pack method. When performing energy self-consistent and structural optimization calculations, the convergence criteria for energy and force are taken as 1.0×10 -5 eV and Thanks to BF 4 - The occupancy of the group structure coordinates is unknown, and the CALYPSO method is first used to determine the MAPbBr 3-x (BF 4 ) x The cr...

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Abstract

The invention discloses a perovskite material crystal structure optimization method based on combination of theory and experiment. The method comprises the following steps of: firstly, searching a stable crystal structure of MAPbBr3-x(BF4)x by adopting a CALYPSO method according to an MAPbBr3 structure; then, determining the proportion of PbBr2 and MABF4 according to the searched stable crystal structure of MAPbBr3-x(BF4)x, and doping and mixing PbBr2 powder and MABF4 powder according to different proportions to obtain MAPbBr3-x(BF4)x shielding materials with different structures; and finally, carrying out performance evaluation on the obtained shielding materials with the different structures to find the MAPbBr3-x(BF4)x crystal structure and the shielding material with the optimal performance. According to the method, by introducing limitation of a space group to the structure, the degree of freedom of search space is effectively reduced, and the diversity of the structure group is improved; a key-forming characteristic matrix is introduced, fingerprint representation of the structure is realized, similar structures are eliminated, and a structural evolution method based on a particle swarm optimization algorithm is introduced to efficiently explore a potential energy surface, so that the optimization difficulty of the crystal structure with the optimal performance is greatly improved, the workload is saved, and the working accuracy is greatly improved.

Description

technical field [0001] The invention relates to the technical field of material development with comprehensive shielding properties of gamma rays and neutrons, in particular to a method for optimizing the crystal structure of a perovskite material combining theory and experiment. Background technique [0002] With the continuous development of atomic energy science, the application of nuclear energy and radionuclides is becoming more and more extensive, and the high-energy ray particles produced in the nuclear reaction process have also attracted more and more attention. Among these high-energy ray particles, gamma rays and neutrons have the greatest impact on human beings and are most widely used. Whether it is gamma rays or neutrons, effective shielding has been achieved for a single ray. However, in a complex mixed environment where γ-rays and neutrons co-exist, a single ray-shielding material cannot yet achieve comprehensive shielding of neutrons and γ-rays. Therefore,...

Claims

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Application Information

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IPC IPC(8): C07C209/00C07C211/04G16C20/10G06N3/00G21F1/00
CPCC07C209/00G16C20/10G06N3/006G21F1/00C07B2200/13C07C211/04
Inventor 孔祥刚虞游沈艳红
Owner CHENGDU UNIV OF INFORMATION TECH
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