Performance Characteristics of Cathode Materials for Lithium-Ion Batteries: A Monte Carlo Strategy

A simulation strategy is formulated to study the performance of cathode materials in lithium-ion batteries. The methodology takes into account microscale properties, for example, diffusion of spherical electrode particle within the periodic boundary condition, 0 x lp. The electrode particles move in each step to its nearest-neighbor distance, employing the condition ir j exp −dLi1/ds , where “ir” represents the random number, dLi1 is the nearest-neighbor distance for the Li ion in the absence of solvent, and ds is the thickness of the solid phase. The Monte Carlo codes involve macroscale properties, namely, solvation effects, diffusion coefficients, and the concentration gradient to determine the diffusion of Li ions within the boundary conditions of lp x ls and employing the random number criterion ir j exp −dLi1/ds , where dLi1 is the nearest-neighbor distance Li+ can move in the presence of solvent and ds2 is the thickness of the separator. The potential applied is in the range of 2.4–4.5 V and the capacity is calculated from the concentration of Li ions diffusing through the separator and the distance gradient. The discharge behavior for both LiCoO2 and LiFePO4 as cathode materials in lithium-ion batteries is in quantitative agreement with existing literature. © 2008 The Electrochemical Society. DOI: 10.1149/1.2976209 All rights reserved.