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Method for predicting property of glass system

A glass and system technology, applied in chemical property prediction, calculation models, artificial life, etc., can solve problems such as errors in experimental test methods, unfavorable structural genes of glass, and inconsistent experimental conditions

Active Publication Date: 2019-10-22
SOUTH CHINA UNIV OF TECH
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  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

However, this technology has the following two major problems: (1) The important data in the literature and phase diagram database often have problems such as inconsistent experimental conditions and errors in experimental test methods, which are very unfavorable for judging the structural genes of glass
(2) For glass systems with relatively incomplete phase diagram databases, this method fails
(3) The predicted glass performance provided by this method is single, and the predicted glass variety is single

Method used

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  • Method for predicting property of glass system

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0133] Example 1 Li 2 O-GeO 2 binary glass system

[0134] The target glass is: xmol% Li 2 O-y mol%GeO 2

[0135] Set the number range of each atom in Ge, Li, and O, the number of Ge atoms is 0-8, the number of Li atoms is 0-8, and the number of O atoms is 1-10;

[0136] According to the number ratio of every two or three atoms, the structure screening is carried out in the first-principle structure screening software CALYPSO, and the structure evolution adopts the local particle swarm optimization algorithm, and 35 structures are generated in each generation; and through the first-principle calculation software VASP performs structural relaxation on the screened structure, the cutoff energy is 500ev, and the functional uses the PBE functional in the generalized gradient functional (GGA); the compound that can be formed is obtained: GeO 2 , Li 2 O·7GeO 2 , Li 2 O·4GeO 2 、3Li 2 O·8GeO 2 , Li 2 O·2GeO 2 and Li 2 O;

[0137] and the formation energies of these comp...

Embodiment 2

[0146] Example 2 Na 2 O-GeO 2 binary glass system

[0147] The target glass is: xmol% Na 2 O-y mol%GeO 2

[0148] Predict Na 2 O-GeO 2 The method of density and refractive index of the binary glass system is basically the same as that of Example 1, except that the glass system is different, and the composition diagram of the glass system is as follows Figure 4 shown.

[0149] Calculate when x and y take a series of different values, that is, the Na of various components 2 O-GeO 2 The predicted values ​​of density and refractive index of the binary glass system, and the corresponding Na 2 O-GeO 2 The density and refractive index of the binary glass system are compared, and the results are as follows image 3 shown, from image 3 It can be seen that the Na calculated according to the above method 2 O-GeO 2 Compared with the experimental values, the relative error of the predicted density and refractive index of the binary glass system is within 5%, which proves th...

Embodiment 3

[0150] Example 3 GeO 2 -BaO-La 2 o 3 Ternary glass system

[0151] Target glass: xmol%GeO 2 -ymol%BaO-zmol%La 2 o 3 (x≥56mol%, y≤50mol%, z≤20mol%)

[0152] GeO 2 -BaO-La 2 o 3 Glass system is an important germanate glass matrix material. Germanate glass has attracted much attention in the field of mid-infrared fiber lasers due to its good mid-infrared transparency, low phonon energy and high solubility of rare earth ions. , is an important laser glass material. The following examples study GeO by the method for predicting the properties of the ternary glass system 2 -BaO-La 2 o 3 glass system.

[0153] Composition GeO 2 , BaO and La 2 o 3 Combining any two of them, GeO 2 -BaO binary composition system, GeO 2 -La 2 o 3 Binary composition system, BaO-La 2 o 3 Binary composition system; GeO is obtained respectively according to steps S00-S40 2 - Compounds that exist stably in the BaO binary composition system, including GeO 2 、BaO·4GeO 2 、BaO·GeO 2 、2BaO...

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Abstract

The invention relates to a method for predicting property of a glass system. The method comprises the following steps of determining the atom kind in structure searching according to the component ofthe target glass system; performing structure screening based on a first principle, and screening a compound which can be formed through interaction between the atoms; comparing the forming energy andphonon spectrum of each compound, and obtaining a stable existing compound; constructing a glass structure composition diagram according to the stable existing compound, wherein the microstructure unit of the glassy compound which approaches a target glass composition point is the structure gene of the glass; and calculating property of the target glass according to a multicomponent glass systemlever model formula, wherein in the multicomponent glass system lever model, the multicomponent glass system is divided into n components, P0 is the property of the target glass; Pi is the property ofthe structure gene of the target glass, and Li is the content of the structure gene of the target glass in the target glass.

Description

technical field [0001] The invention relates to the field of glass material research, in particular to a method for predicting properties of glass systems. Background technique [0002] Functional glass materials have become an indispensable part of modern life and are widely used in various fields, including: daily life, national defense construction, biomedicine, safety protection, laser weapons, laser medical treatment and other fields, and play an important role in the development of social civilization. impetus. With the vigorous development of the above fields, higher requirements are put forward for the research and development speed, research and development cost and performance of functional glass. Therefore, it is particularly important to realize efficient and low-cost research and development of functional glass materials. However, although glass has been used for thousands of years, the nature of the composition-structure-performance relationship of glass is s...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C20/30G16C60/00G06N3/00C03C3/253C03C3/16C03C3/12C03C3/04
CPCG16C20/30G06N3/006G16C60/00C03C3/253C03C3/16C03C3/122C03C3/04G06F30/25G06F30/20
Inventor 杨中民钱国权
Owner SOUTH CHINA UNIV OF TECH
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