Method for searching glass structure gene

A glass and gene technology, applied in the field of glass material research, can solve problems such as inconsistent experimental conditions, failures, and errors in experimental testing methods, and achieve the effect of efficient cracking

Active Publication Date: 2019-10-01
SOUTH CHINA UNIV OF TECH
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  • Description
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Problems solved by technology

However, this technology has the following 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

Method used

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  • Method for searching glass structure gene
  • Method for searching glass structure gene
  • Method for searching glass structure gene

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1 2

[0085] Example 1 binary system

[0086] The target glass is: 41mol% Li 2 O-59mol%B 2 o 3

[0087] Set the search number range of each atom in B, Li, and O, the number of B atoms is 0-8, the number of Li atoms is 0-3, and the number of O atoms is 1-13;

[0088] According to the atomic number ratio, the structural screening is carried out in the first-principles structural screening software CALYPSO. The structural evolution adopts the local particle swarm optimization algorithm, and 35 structures are generated in each generation; and the screened structures are analyzed by the first-principles calculation software VASP Structural relaxation is carried out, the cutoff energy is 600ev, and the functional uses the PBE functional in the generalized gradient functional (GGA); the compound that can be formed is obtained: B 2 o 3 、BO 6 , B 6 O, LiB 3 o 5 , Li 3 B 5 o 9 , Li 2 B 4 o 7 、LiBO 2 , Li 3 BO 3 , Li 2 B 8 o 13 , LiO, Li 2 O. Li 3 O, and the formation en...

Embodiment 2 3

[0093] Example 2 Ternary system

[0094] Target glass: 10mol% Li 2 O-10mol%MgO-80mol%B 2 o 3

[0095] will be composed of Li 2 O, MgO, B 2 o 3 Combining any two of them to get MgO-B 2 o 3 Binary composition system, Li 2 O-B 2 o 3 Binary composition system and Li 2 O-MgO binary composition system; according to steps S00-S60 to obtain MgO-B respectively 2 o 3 Compounds that exist stably in the binary composition system, including MgO, 2MgO·B 2 o 3 , 3MgO·B 2 o 3 , B 2 o 3 Li 2 O-B 2 o 3 Compounds that exist stably in the binary composition system, including B 2 o 3 , Li 2 O·2B 2 o 3 , Li 2 O·B 2 o 3 , Li 2 O; Li 2 The stable compounds in the O-MgO binary system include Li 2 O and MgO;

[0096] will be composed of Li 2 O, MgO, B 2 o 3 Combining to get Li 2 O-MgO-B 2 o 3 The ternary composition system, the 4 kinds of atoms in the ternary composition system search for the number of atoms in the range of Li: 1-5, Mg: 1-5, B: 1-5, O: 1-10, and u...

Embodiment 3 3

[0100] Embodiment 3 ternary system

[0101] Target glass: 10mol%BaO-10mol%CaO-80mol%P 2 o 5

[0102] The components BaO, CaO and P 2 o 5 Any two of them can be combined to obtain the BaO-CaO binary composition system, BaO-P 2 o 5 Binary composition system, CaO-P 2 o 5 Binary composition system; according to steps S00-S60, obtain the stable compounds described in the BaO-CaO binary composition system, including BaO, _CaO; BaO-P 2 o 5 Compounds that exist stably in the binary composition system, including BaO, BaO·P 2 o 5 , 2BaO·P 2 o 5 ,P 2 o 5 ; CaO-P 2 o 5 Compounds that exist stably in the binary composition system, including CaO, CaO·P 2 o 5 , CaO 2P 2 o 5 ,P 2 o5 ;

[0103] The components BaO, CaO and P 2 o 5 Combine to get BaO-CaO-P 2 o 5 The ternary composition system, the 4 kinds of atoms in the ternary composition system search for the number of atoms in the range of Ba: 1-5, Ca: 1-5, P: 1-5, O: 1-10, and use the first principle Structural sc...

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Abstract

The invention relates to a method for searching a glass structure gene. The method comprises the following steps: determining atom types of structure search according to a glass system; performing structure screening based on a first principle, and screening out a compound which can be formed by interaction among the atoms; comparing the formation energy and phonon spectrums of all compounds to obtain a stably existing compound; and constructing a glass structure composition diagram according to the stably existing compound, wherein the microstructure unit of the glassy state compound close tothe target glass composition point is the structure gene of the glass.

Description

technical field [0001] The invention relates to the field of glass material research, in particular to a method for searching glass structure genes. Background technique [0002] Functional glass is widely used in various fields of the national economy, including: laser weapons, laser medical treatment, building components, daily life, national defense construction, biomedicine, safety protection and other fields. Therefore, the rapid research and development of functional glass is particularly important to economic development, people's lives and national security. However, for glass, an ancient material that has been used for thousands of years, the relationship between glass composition-structure-performance has not been fully resolved, which hinders the efficient and low-cost research and development of functional glass. The research and development of glass materials is currently mainly based on experimental trial and error, which has problems such as long cycle, high ...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C20/64G16C20/80G16C60/00
CPCG16C20/64G16C20/80G16C60/00G16C20/40G16C20/50G16C20/70C03C3/12C03C3/16C03C3/14G06T11/206
Inventor 杨中民钱国权
Owner SOUTH CHINA UNIV OF TECH
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