METHOD FOR ANALYZING SULFIDE-BASED SOLID ELECTROLYTE USING COMPUTER SIMULATION AND PROGRAM FOR ANALYZING SULFIDE-BASED SOLID ELECTROLYTE USING COMPUTER SIMULATION

• US 20190325096A1
• Filed: 11/14/2018
• Published: 10/24/2019
• Est. Priority Date: 04/23/2018
• Status: Active Grant

• Current Assignee: Korea Advanced Institute of Science and Technology
• Original Assignee: Korea Advanced Institute of Science and Technology
• 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
• Granted Patent: US 11,562,108 B2
• Time in Patent Office: Days
• CPC Class Codes: G06F 2111/10 Numerical modelling
• CPC Class Codes: G06F 30/20 Design optimisation, verification or simulation optimisation, verification or simulation of circuit designs G06F30/30
• CPC Class Codes: G16C 20/30 Prediction of properties of chemical compounds, compositions or mixtures
• CPC Class Codes: H01M 10/0562 Solid materials
• CPC Class Codes: H01M 2300/0068 inorganic
• CPC Class Codes: Y02E 60/10 Energy storage using batteries

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.

Claims

1. 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 o the client; and

displaying, by the client, the feedback result.

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 Li₂S and P₂S₅;

a type of anion clusters, which are a network former;

a compositional ratio of anion clusters, a size of an area where anion dusters and lithium ions, which are a network modifier, are distributed;

a shape of the area where anion dusters and lithium ions are distributed;

a size of a unit cell constituting the area where anion dusters and lithium ions are distributed;

a distribution state of lithium ions; and

a distribution state of anion dusters.

4. 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 glassy-structure sulfide-based solid electrolyte,

wherein the step of implementing comprises:

generating, by a simulation module of the server, the three-dimensional structure;

calculating, by a computation module of the server, a physical property value of the three-dimensional structure; and

screening, by an inspection module 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.

5. The method according to claim 4, wherein, in the step of calculating the physical property value, the computation module 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.

6. 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 the step of implementing comprises:

generating the three-dimensional structure;

calculating, by a first computation module of the server, a first physical property value of the three-dimensional structure of the sulfide-based solid electrolyte generated by the simulation module, based on molecular dynamics;

firstly screening, by a first inspection module 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 definition module of the server, a crystal structure of the firstly screened sulfide-based solid electrolyte;

calculating, by a second computation module 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 inspection module 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.

7. The method according to claim 6, wherein, in the step of calculating the first physical property value, the first computation module 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.

8. The method according to claim 6, wherein, in the step of calculating the second physical property value, the second computation module 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.

9. 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 the 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.

10. The method according to claim 9, 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 an internal lattice of sulfur.

11. The method according to claim 1, wherein the method for analyzing a sulfide-based solid electrolyte is the method for generating, and analyzing a glass-ceramic interface,

wherein the step of the implementing comprises:

generating a three-dimensional structure of a glassy-structure sulfide-based solid electrolyte, and a three-dimensional structure of a crystalline-structure sulfide-based solid electrolyte;

generating a three-dimensional structure having an interface formed between the three-dimensional structure of the glassy-structure sulfide-based solid electrolyte arid the three-dimensional structure of the crystalline-structure sulfide-based solid electrolyte bonded to each other in a certain direction; and

generating a cross-sectional image of the three-dimensional structure taken in a certain direction,

in the step of feeding back, the server feeds back the image to the client, and

in the step of displaying, the client displays the image.

12. A program for analyzing a sulfide-based solid electrolyte using computer simulation comprising:

a client for receiving information of a sulfide-based solid electrolyte and displaying an implementation result of a server; and

a server for receiving the information from the client and feeding back the implementation result to the client,

wherein the server comprises a simulation module for generating a three-dimensional structure of the sulfide-based solid electrolyte, and

anion clusters and lithium ions are disposed in the three-dimensional structure.

13. The program according to claim 12, wherein the program for analyzing a sulfide-based solid electrolyte using computer simulation is a program for implementing at least one of:

simulating and analyzing a structure of a glassy-structure sulfide-based solid electrolyte;

simulating and analyzing a structure of crystalline-strip are sulfide-based solid electrolyte; and

generating and analyzing a glass-ceramic interface,

14. The program according to claim 12, wherein the program for analyzing a sulfide-based solid electrolyte using computer simulation simulates and analyzes a structure of a glassy-structure sulfide-based solid electrolyte,

wherein the server further comprises:

a computation module; and

an inspection module,

wherein the computation module receives data of the three-dimensional structure of the sulfide-based solid electrolyte from the simulation module and calculates a physical property value of the three-dimensional structure of the sulfide-based solid electrolyte, based on at least one theory of density functional theory and molecular dynamics, and

the inspection module receives data of the physical property value from the computation module and screens the sulfide-based solid electrolyte by comparing the physical property value with a predetermined reference physical property value.

15. The program according to claim 12 wherein the program for analyzing a sulfide-based solid electrolyte using computer simulation simulates and analyzes a structure of a crystalline-structure sulfide-based solid electrolyte,

wherein the server further comprises:

a crystal structure definition module for receiving firstly screened data and defining a crystal structure of the sulfide-based solid electrolyte;

a computation module; and

an inspection module,

wherein the computation module comprises;

a first computation module for receiving data of the three-dimensional structure of the sulfide-based solid electrolyte from the simulation module and calculating a first physical property value of the three-dimensional structure of the sulfide-based solid electrolyte, based on molecular dynamics; and

a second computation module for receiving data of the crystal structure from the crystal structure definition module and calculating a second physical property value of the sulfide-based solid electrolyte having the defined crystal structure, based on density functional theory,

the inspection module comprises;

a first inspection module for receiving data of the first physical property value from the first computation module and firstly screening the sulfide-based solid electrolyte by comparing the first physical property value with a predetermined first reference physical property value; and

a second inspection module for receiving data of the second physical property value from the second computation module and secondly screening the sulfide-based solid electrolyte by comparing the second physical property value with a predetermined second reference physical property value.

16. The program according to claim 12, wherein the program for analyzing a sulfide-based solid electrolyte using computer simulators simulates and analyzes a structure of a crystalline-structure sulfide-based solid electrolyte,

wherein the client receives a block value corresponding to the three-dimensional structure.

the block value includes a network former, a network modifier, and a size of an area where the network former and the network modifier are disposed,

wherein the server comprises:

the simulation module for generating the three-dimensional structure corresponding to the block value;

a first evaluation module for evaluating a disposition type of an interior lattice of sulfur present in the sulfide-based solid electrolyte;

a first simulation module for receiving first evaluation data from the first evaluation module and implementing atom-based simulation;

a crystal structure definition module for receiving first simulation data from the first simulation module and defining a crystal structure of the sulfide-based solid electrolyte; and

a physical property value calculation module for receiving data of the crystal structure from the crystal structure definition module and calculating a physical property value of the sulfide-based solid electrolyte by implementing electron-based simulation of the electrolyte, based on density functional theory.

17. The program according to claim 12, wherein the program for analyzing a sulfide-based solid electrolyte using computer simulation analyzes generation of a glass-ceramic interface,

wherein the simulation module comprises:

a three-dimensional structure generation module for generating a three-dimensional structure of a glassy-structure sulfide-based solid electrolyte, and a three-dimensional structure of a crystalline structure sulfide-based solid electrolyte;

a structure generation module for receiving data of the three-dimensional structure from the three-dimensional structure generation module and generating a three-dimensional structure having an interface formed between the three-dimensional structure of the glassy-structure sulfide-based solid electrolyte and the three-dimensional structure of the crystalline-structure sulfide-based solid electrolyte bonded to each other in a certain direction; and

an image generation module for receiving data of the structure generation from the structure generation module and generating a cross-sectional image of the three-dimensional structure taken in a certain direction, and

the client receives data of the image from the image generation module and displays the image.