Method for analyzing sulfide-based solid electrolyte using computer simulation and program for analyzing sulfide-based solid electrolyte using computer simulation

Patent metadata

Field	Value
Publication number	US-11562108-B2
Application number	US-201816191069-A
Country	US
Kind code	B2
Filing date	Nov 14, 2018
Priority date	Apr 23, 2018
Publication date	Jan 24, 2023
Grant date	Jan 24, 2023

Abstract

Disclosed is a method for analyzing a sulfide-based solid electrolyte using computer simulation including connecting, by a user, to a client accessible to a server, inputting information of a sulfide-based solid electrolyte to be analyzed to the client, transmitting, by the client, the information to the server, implementing, by the server, generation of a three-dimensional structure in which anion clusters and lithium ions are disposed, based on the transmitted information, feeding back, by the server, an implementation result to the client, and displaying, by the client, the feedback result. In addition, properties of sulfide-based solid electrolytes, which cannot be observed by experimentation, can be analyzed based on lithium, ion conductivity.

First claim

What is claimed is:

1. A method for analyzing a sulfide-based solid electrolyte using computer simulation comprising:
connecting, by a user, to a client accessible server;
inputting information of a sulfide-based solid electrolyte to be analyzed to the client;
transmitting, by the client, the information to the server;
implementing, by the server, generation of a three-dimensional structure in which anion clusters and lithium ions are disposed, based on the transmitted information;
feeding back, by the server, an implementation result to the client; and
displaying, by the client, the feedback result,
wherein the method for analyzing a sulfide-based solid electrolyte using computer simulation is the method for simulating and analyzing a structure of a glassy-structure sulfide-based solid electrolyte,
wherein the step of implementing comprises:
generating, by a simulator of the server, the three-dimensional structure,
calculating, by a computator of the server, a physical property value of the three-dimensional structure; and
screening, by an inspector of the server, the sulfide-based solid electrolyte by comparing the physical property value with a predetermined reference physical property value in the server,
wherein in the step of feeding back, the server feeds back a result of each of the three-dimensional structure, the physical property value and the screening to the client, and
in the step of displaying the result, the client displays the result of each of the three-dimensional structure, the physical property value and the screening.

2. The method according to claim 1 , wherein the method for analyzing a sulfide-based solid electrolyte using computer simulation comprises at least one of:
a method for simulating and analyzing a structure of a glassy-structure sulfide-based solid electrolyte;
a method for simulating and analyzing a structure of a crystalline-structure sulfide-based solid electrolyte; and
a method for generating and analyzing a glass-ceramic interface.

3. The method according to claim 1 , wherein, in the step of inputting, the information of the sulfide-based solid electrolyte comprises at least one of: a compositional ratio of Li 2 S and P 2 S 5 ; a type of anion clusters, which are a network former; a compositional ratio of anion clusters; a size of an area where anion clusters and lithium ions, which are a network modifier, are distributed; a shape of the area where anion clusters and lithium ions are distributed; a size of a unit cell constituting the area where anion clusters and lithium ions are distributed; a distribution state of lithium ions; and a distribution state of anion clusters.

4. The method according to claim 1 , wherein, in the step of calculating the physical property value, the computer calculates at least one of an energy of a three-dimensional structure, a mean squared displacement, a radial distribution function, a density and a type of an internal lattice of sulfur.

5. The method according to claim 1 , wherein the method for analyzing a sulfide-based solid electrolyte using computer simulation is the method for simulating and analyzing a structure of a crystalline-structure sulfide-based solid electrolyte,
wherein, in the step of inputting, a block value corresponding to a three-dimensional structure of the crystalline-structure sulfide-based solid electrolyte is input to the client,
wherein the block value comprises a network former, a network modifier, and a size of an area where the network former and the network modifier are disposed,
the step of implementing comprises:
generating the three-dimensional structure corresponding to the block value;
evaluating a disposition type of an interior lattice of sulfur;
implementing atom-based simulation, based on an evaluation result of the interior lattice of sulfur;
defining a crystal structure of the sulfide-based solid electrolyte, based on a result of the atom-based simulation; and
calculating a physical property value of the sulfide-based solid electrolyte by implementing electron-based simulation of the sulfide-based solid electrolyte having the defined crystal structure, based on density functional theory.

6. The method according to claim 5 , wherein, in the step of calculating the physical property value, the server calculates at least one of a total energy of the sulfide-based solid electrolyte, radial distribution function, mechanical property, electrical property, and the internal lattice of sulfur.

7. A method for analyzing a sulfide-based solid electrolyte using computer simulation comprising:
connecting, by a user, to a client accessible to a server;
inputting information of a sulfide-based solid electrolyte to be analyzed to the client;
transmitting, by the client, the information to the server;
implementing, by the server, generation of a three-dimensional structure in which anion clusters and lithium ions are disposed, based on the transmitted information;
feeding back, by the server, an implementation result to the client; and
displaying, by the client, the feedback result, wherein the method for analyzing a sulfide-based solid electrolyte using computer simulation is the method for simulating and analyzing a structure of a crystalline-structure sulfide-based solid electrolyte,
wherein the step of implementing comprises:
generating the three-dimensional structure;
calculating, by a first computer of the server, a first physical property value of the three-dimensional structure of the sulfide-based solid electrolyte generated by the simulator, based on molecular dynamics;
firstly screening, by a first inspector of the server, the sulfide-based solid electrolyte by comparing the first physical property value with a predetermined first reference physical property value in the server;
defining, by a crystal structure definitor of the server, a crystal structure of the firstly screened sulfide-based solid electrolyte;
calculating, by a second computer of the server, a second physical property value of the sulfide-based solid electrolyte having the defined crystal structure, based on density functional theory; and
secondly screening, by a second inspector of the server, the sulfide-based solid electrolyte by comparing the second physical property value with a predetermined second reference physical property value in the server.

8. The method according to claim 7 , wherein, in the step of calculating the first physical property value, the first computer calculates at least one of a total energy of the three-dimensional structure of the sulfide-based solid electrolyte, and a type of an internal lattice of sulfur.

9. The method according to claim 7 , wherein, in the step of calculating the second physical property value, the second computer calculates at least one of a total energy of the sulfide-based solid electrolyte, an energy of an internal lattice of sulfur, mean squared displacement, electron structure, and migration energy barrier of lithium ions.

10. A method for analyzing a sulfide-based solid electrolyte using computer simulation comprising:
connecting, by a user, to a client accessible to a server;
inputting information of a sulfide-based solid electrolyte to be analyzed to the client;
transmitting, by the client, the information to the server;
implementing, by the server, generation of a three-dimensional structure in which anion clusters and lithium ions are disposed, based on the transmitted information;
feeding back, by the server, an implementation result to the client, and displaying, by the client, the feedback result, wherein the method for analyzing a sulfide-based solid electrolyte is the method for generating and analyzing a glass-ceramic interfa

Assignees

• Korea Inst Sci & Tech

Inventors

• Kim Hyoung Chul
• Kim Byung Kook
• Lee Hae Weon
• Lee Jong Ho
• Son Ji Won
• Jung Hun Gi
• Kim Ji Su
• Choi Sung Jun
• Jung Eu Deum

Classifications

• G16C20/30

  Prediction of properties of chemical compounds, compositions or mixtures · CPC title

• H01M10/0562

  Solid materials · CPC title

• H01M2300/0068

  inorganic · CPC title

• G06F30/20 Primary

  Design optimisation, verification or simulation (optimisation, verification or simulation of circuit designs G06F30/30) · CPC title

• G01N27/28 Primary

  Electrolytic cell components · CPC title