Lithium and sodium superionic conductors

Patent metadata

Field	Value
Publication number	US-2020067131-A1
Application number	US-201716346144-A
Country	US
Kind code	A1
Filing date	Oct 31, 2017
Priority date	Oct 31, 2016
Publication date	Feb 27, 2020
Grant date	—

Abstract

Presented are new, earth-abundant lithium superionic conductors, Li3Y(PS4)2 and Ll5PS4CI2, that emerged from a comprehensive screening of the Li—P—S and Li-M-P—S chemical spaces. Both candidates are derived from the relatively unexplored quaternary silver thiophosphates. One key enabler of this discovery is the development of a first-of-its-kind high-throughput first principles screening approach that can exclude candidates unlikely to satisfy the stringent Li+ conductivity requirements using a minimum of computational resources. Both candidates are predicted to be synthesizable, and are electronically insulating. Systems and methods according to present principles enable new, all-solid-state rechargeable lithium-ion batteries.

First claim

1 . A high-throughput screening method for identifying superionic conductors, comprising:
a. determining an initial pool of Li-based candidate structures that are analogs to existing Ag—P—S ternary and Ag-M-P—S quaternary structures, where M is a non-redox active element; b. filtering out unstable candidate structures; and c. performing diffusivity screening on remaining candidate structures.

2 . The method of claim 1 , wherein the filtering is performed by phase stability analysis.

3 . The method of claim 1 , wherein the diffusivity screening is performed by a three step approach.

4 . The method of claim 3 , wherein the three steps include topological analysis to exclude candidate structures having only 1D Li diffusion pathways, quick diffusivity estimation, and long ab initio molecular dynamics (AIMD) simulations.

5 . The method of claim 4 , wherein the long AIMD simulations are performed at multiple temperatures for a converged diffusivity of the most promising candidates.

6 . The method of claim 1 , further comprising performing dopant and composition optimization.

7 . The method of claim 3 , wherein the quick diffusivity estimation uses mean square displacement from short ab initio molecular dynamics (AIMD) simulations.

8 . A superionic conductor, identified by the method of claim 1 .

9 . The superionic conductor of claim 8 , having the structure of Li 3 Y(PS 4 ) 2 or Li 5 PS 4 Cl 2 .

10 . A solid state battery, comprising:
a metallic lithium anode; a charged cathode; and a lithium superionic conductor electrolyte including Li 3 Y(PS 4 ) 2 or Li 5 PS 4 Cl 2 .

11 . A high-throughput screening method for identifying superionic conductors, comprising:
a. determining an initial pool of Na-based candidate structures that are analogs to existing A-M-P—X quaternary structures, where A is Li, Ag, Na, or K, M is a non-redox active element, and X is S or O; b. filtering out unstable candidate structures; and c. performing diffusivity screening on remaining candidate structures.

12 . The method of claim 11 , wherein the filtering is performed by phase stability analysis.

13 . The method of claim 11 , wherein the diffusivity screening is performed by a three step approach.

14 . The method of claim 13 , wherein the three steps include topological analysis to exclude candidate structures having only 1D Li diffusion pathways, quick diffusivity estimation, and long ab initio molecular dynamics (AIMD) simulations.

15 . The method of claim 14 , wherein the long AIMD simulations are performed at multiple temperatures for a converged diffusivity of the most promising candidates.

16 . The method of claim 15 , further comprising performing dopant and composition optimization.

17 . The method of claim 13 , wherein the quick diffusivity estimation uses mean square displacement from short ab initio molecular dynamics (AIMD) simulations.

18 . A superionic conductor, identified by the method of claim 11 .

19 . The superionic conductor of claim 18 , having the structure of Na 3 Y(PS 4 ) 2 .

20 . A solid state battery, comprising:
a metallic Na anode; a charged cathode; and a sodium superionic conductor electrolyte including Na 3 Y(PS 4 ) 2 .

Assignees

• Univ California

Inventors

• Zhu Zhuoying
• Ong Shyue Ping
• Wu Erik
• Han Nguyen
• Meng Ying Shirley
• Chu Iek Heng

Classifications

• H01M10/0562 Primary

  Solid materials · CPC title

• H01M4/381

  Alkaline or alkaline earth metals elements (H01M4/40 takes precedence) · CPC title

• H01M2300/0068

  inorganic · CPC title

• H01M4/382

  Lithium (H01M4/405 takes precedence) · CPC title

• H01M10/052 Primary

  Li-accumulators · CPC title