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A Screening Method for Functional Material Elements with Optical, Electrical, and Thermal Properties

A technology of functional materials and screening methods, applied in electrical digital data processing, constraint-based CAD, instruments, etc., can solve the problems of inability to investigate the influence of temperature performance, lack of theoretical guidance, and long experimental cycle, so as to avoid trial and error experiments Effect

Active Publication Date: 2020-09-25
HARBIN INST OF TECH
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Problems solved by technology

This design strategy based on a large number of trial-and-error experiments lacks theoretical guidance, and cannot take into account the influence of high and low temperature on the structure and performance when selecting material elements, resulting in a long experimental cycle and high manpower, material and financial resources. low efficiency and high cost
Although the first-principle method can provide theoretical guidance for the design of material systems, the temperature in structure optimization and performance calculation is absolute zero, that is, the temperature cannot be used as a variable, and the influence of temperature on performance cannot be investigated.

Method used

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  • A Screening Method for Functional Material Elements with Optical, Electrical, and Thermal Properties
  • A Screening Method for Functional Material Elements with Optical, Electrical, and Thermal Properties
  • A Screening Method for Functional Material Elements with Optical, Electrical, and Thermal Properties

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specific Embodiment 1

[0046] according to figure 1 Shown, the present invention provides a kind of screening method of functional material unit with light, electricity, heat performance, comprises the following steps:

[0047] Step 1: Determine the constants of the lattice of the material primitive at different temperatures;

[0048] When the temperature changes, the lattice of the material system also changes. The deformed crystal structure tensor X is:

[0049] X=X 0 ·[1+ε]

[0050] In the formula, X 0 is the original crystal structure tensor, ε is the strain tensor.

[0051] At a given temperature and pressure, the non-equilibrium Gibbs free energy is a function of the variable X, expressed as

[0052]G[X,T]=E stat [X(ε)]+F vib [X(ε);T]+PV[X(ε)]

[0053] Among them, G[X,T] is the non-equilibrium Gibbs free energy, E stat Total energy at 0K and 0Gpa, F vib is the Helmholtz free energy at 0K and 0Gpa, P is the pressure, X(ε) is the structure tensor corresponding to the strain tensor, T ...

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Abstract

The invention relates to a screening method of functional material elements with optical, electrical and thermal properties. The method comprises the following steps: determining constants of crystallattices of material elements at different temperatures; constructing a cell model of a material element; calculating the optical property, the heat conduction property and the electric conduction property of the material element to obtain the relationship between the performance of the material element and the temperature, and constructing a database; screening out functional elements with specified performance according to actual application requirements; and predicting the thermal stability of the material element. By calculating the influence of temperature on lattice parameters, structural changes of a material system at different temperatures are obtained, then the theoretical relation between the temperature and the structure and performance of the material is established, importanttheoretical guidance is provided for designing materials with special performance at different temperatures, and a large number of trial and error experiments are avoided. The method can be applied to the application fields related to materials such as light, electricity, heat, light heat, photoelectricity and thermoelectricity and the like and the related application fields in the aspect of aerospace meeting the space extreme environment.

Description

technical field [0001] The invention relates to the technical field of screening functional material primitives, and relates to a screening method for functional material primitives with optical, electrical and thermal properties. Background technique [0002] Functional materials with special optical, electrical, and thermal properties have been widely used in many fields such as new energy, batteries, energy storage, seawater desalination, environmental emergency, surface and interface functionalization and protection, catalysis, structural materials, precision manufacturing, perception and detection, etc. , and become an important part of the basic research field and the industrial frontier field. In order to further expand its application range, it is urgent to design and develop functional materials that still maintain good optical, electrical, and thermal properties in high and low temperature alternating environments. [0003] At present, when using existing technica...

Claims

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G06F30/20G06F111/04G06F119/14G06F119/08
Inventor 吴晓宏姚远秦伟卢松涛李杨
Owner HARBIN INST OF TECH
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