EXTENDED ABSTRACT: The ICME (Integrated Computational Materials Engineering) for battery materials aims to combine key experiments with multi-scale numerical simulations from nano to micro to meso and to macro during the whole R&D (research and development) process of battery materials. Using integrated analysis of the composition-processingstructure-properties, the methodology for developing battery materials is promoted from trial and error to scientiffc design, which will signiffcantly speed up the R&D of battery materials and reduce the costs. The role played by computational simulation methods such as first-principle calculations, CALPHAD (CALculation of PHAse Diagram) method, phase-field simulation, and various experimental methods for microstructure characterisation and property determination in the research and development of battery materials is demonstrated. We have developed MIDMESO (Microstructure Intelligent Design - Mesoscale) software and applied it to analyze the microstructures of various materials, including aluminum alloys, cemented carbides, magnetic materials, and electrode materials. This report speciffcally delves into multiple application cases of microstructure design simulations for electrode materials.

Keywords: Battery Materials; ICME; software development; Microstructure design;

REFERENCES:

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