Abstract: A method of forming a digital twin electrode structure reflecting an electrode manufacturing process, including modeling a digital twin electrode structure by simulating a process of manufacturing an electrode that is the target of a digital twin and comparing mechanical and/or electrical characteristics thereof with those of the target electrode, thereby increasing consistency of the digital twin electrode structure. The method involves collecting parameters of the target electrode structure, simulating material behavior using a discrete element method, and refining the model using a finite volume method to incorporate particle contact interface characteristics.

Abstract: A sulfide-based solid electrolyte with an argyrodite crystal structure is represented by the formula Li7?x?3ySbyPS6?xHax, where Ha is one or more halogen elements selected from F, Cl, Br, I, and their combinations, is disclosed. The sulfide-based solid electrolyte comprises a substituted antimony (Sb) element in Wyckoff position 48h of the argyrodite crystal structure instead of Li. The sulfide-based solid electrolyte exhibits a downshifted argyrodite Raman peak compared to an electrolyte without antimony substitution. The disclosed solid electrolyte may be synthesized using a ball milling process to ensure uniform distribution of staring materials and achieve a disordered crystal structure that enhances lithium ion conductivity, pellet density, and fracture strength. The disclosed solid electrolyte can be used in lithium-ion batteries, which are suitable for vehicle applications.

Abstract: A sulfide-based solid electrolyte with an argyrodite crystal structure is represented by the formula Li6?aPS5?aX1+a, where X is one or more halogen elements selected from Cl, Br, I, and their combinations, and ‘a’ ranges from 0 to 0.5. The halogen elements are doped at 4a, 4c sites, or both within the argyrodite structure. Variations of this composition include Li5.5PS4.5X1.5, where X can be single or mixed halogens, such as Cl, Br, I, or combinations thereof. The solid electrolyte may be synthesized using a ball milling process to ensure uniform halogen distribution and achieve a disordered crystal structure that enhances ductility and fracture strength. Mechanical properties such as formation energy, bulk modulus, shear modulus, Young's modulus, and Poisson's ratio are optimized for improved performance. Additionally, this electrolyte can be used in lithium-ion batteries, which are suitable for vehicle applications.

Abstract: Provided is a cathode active material for lithium secondary batteries, featuring a core component with a coating part comprising lithium oxide. The lithium oxide includes lithium, a first element, and a second element substituting part of the first element. The first element can be boron (B), aluminum (Al), gallium (Ga), niobium (Nb), protactinium (Pa), or tantalum (Ta). The cathode active material demonstrates improved electrochemical stability and interfacial properties, with specified reduction and oxidation potentials. The lithium secondary battery comprises this cathode, an anode, and a solid electrolyte layer interposed between them. The core component may consist of lithium transition metal oxide in the form of secondary particles aggregating primary particles, providing enhanced performance. The solid electrolyte may be sulfide-based with an argyrodite crystal structure. The battery also includes a conductive material and a binder for improved functionality and stability.

Abstract: Disclosed is a lithium metal halide-based solid electrolyte having a novel crystal structure and excellent lithium ion conductivity.

Abstract: Disclosed is a method of predicting the lithium ion conductivity of a solid electrolyte having a specific composition.

Abstract: Disclosed is a method of screening a solid electrolyte having excellent lithium ion conductivity and stability.

Abstract: A lithium metal halide-based solid electrolyte for an all-solid-state battery with excellent lithium ion conductivity, includes a compound represented by the following Chemical Formula 1. Li6-a(M11-bM2b)X6??[Chemical Formula 1] wherein M1 comprises a group 3 element, a group 4 element or a group 13 element, M2 comprises silicon (Si), germanium (Ge), tin (Sn) or lead (Pb), X comprises chlorine (Cl), bromine (Br) or iodine (I), 0?b?1, and a is a number satisfying the following Mathematical Formula 1.

Abstract: An argyrodite-based solid electrolyte may contain a compound having a novel composition calculated by simulation of Ab initio molecular dynamics (AIMD). The solid electrolyte containing a compound having a novel composition that satisfies a certain range of monoatomic disorder (è) and a certain range of standard deviation (STD) of the size of the area formed as migration paths of Li metals, which are calculated by AIMD simulation, has an advantage of excellent ion conductivity due to promoted diffusion of monoatoms in the area.