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Method for calculating and predicting thermoelectric performance of material based on high-flux first principle

A first-class, high-throughput technology, applied in the thermal development of materials, material analysis by electromagnetic means, and material analysis, etc., can solve problems such as large power factor deviation, improve efficiency, save resources and time, and be easy to implement Effect

Active Publication Date: 2021-08-27
SHANGHAI UNIV
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  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

However, the constant relaxation time approximation only calculates the electronic structure part and chooses to ignore the complex scattering calculation, which leads to a large deviation between the power factor obtained by this calculation method and the actual result.

Method used

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  • Method for calculating and predicting thermoelectric performance of material based on high-flux first principle

Examples

Experimental program
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Effect test

Embodiment 1

[0034] The steps of a method for obtaining electrical transport properties of materials based on high-throughput first-principles calculations are as follows:

[0035] Step 1: Carry out a simple magnetic test calculation on the initial cubic system, Fe1Nb1Sb1 with space group number 216.

[0036] Step 1.1, the lattice constants of Fe1Nb1Sb1 are The high symmetrical K point of this step is set to 8*8*8.

[0037] In step 1.2, after magnetic test and calculation, it is found that the magnetic moment of Fe1Nb1Sb1 is 0.0015μB, which belongs to non-magnetic compound, and the parameter "ISPIN=2" is not added to the INCAR input file for subsequent calculation.

[0038] Step 2, using the conjugate gradient algorithm or the quasi-Newton algorithm to optimize the structure of the compound to obtain the optimized unit cell structure;

[0039] In step 2.1, the highly symmetrical K point in this step is still set to 8*8*8, and the force convergence criterion is The energy convergence c...

Embodiment 2

[0044] This step is basically the same as the above-mentioned embodiment, and the special features are:

[0045] In this embodiment, the steps of a method for obtaining electrical transport properties of materials based on high-throughput first-principles calculations are as follows:

[0046] Step 1, perform a simple magnetic test calculation on the initial cubic crystal system, Pb4Te4 with space group number 62.

[0047] Step 1.1, the lattice constants of Pb4Te4 are The high symmetry K point of this step is set to 4*7*5.

[0048] In step 1.2, after magnetic test and calculation, it is found that the magnetic moment of Pb4Te4 is 0μB, which belongs to non-magnetic compound.

[0049] In step 2.1, the highly symmetrical K point in this step is still set to 4*7*5, and the force convergence criterion is The energy convergence criterion is 10 -4 eV.

[0050] In step 2.2, first set the optimization parameters "ISIF=3, IBRION=2", and use the conjugate gradient algorithm to perf...

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Abstract

The invention provides a method for calculating and predicting thermoelectric properties of a material based on a high-flux first principle. The method comprises the following steps of: 1, carrying out the primary magnetic test calculation of an initial crystal structure of a material, so as to obtain the magnetic moment information of the material; 2, carrying out structure optimization calculation on the compound by using a conjugate gradient algorithm or a quasi-Newton algorithm to obtain an optimized unit cell structure, then carrying out calculation and fitting on the bulk modulus of the material to obtain bulk modulus information of the corresponding material, and further deriving sound velocity information of the material; 3, after structural optimization calculation convergence, carrying out self-consistent calculation of the material to obtain the charge density, the total energy and the magnetic moment of the material; and 4, calculating the thermoelectric property based on the charge density calculated in the step 3.

Description

technical field [0001] The invention relates to the field of electrical properties of thermoelectric materials, in particular to a method for calculating and predicting the thermoelectric properties of materials based on high-throughput first-principle calculations. Background technique [0002] Materials play an important role in our lives, and today innovations in materials technology should also be key to addressing pressing societal challenges, such as global climate change and increasing pollution. Therefore, we need to accelerate the research and development of environmentally friendly materials such as thermoelectric materials. Thermoelectric material is a functional material that can convert heat energy and electric energy into each other. It can use temperature difference to generate electricity, use electric energy to exchange heat energy to realize refrigeration, and thus make various thermoelectric devices. It is a new type of functional environmental protection ...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G01N27/00G01N25/20
CPCG01N27/00G01N25/20
Inventor 杨炯王玉祥
Owner SHANGHAI UNIV
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