Post by Software for Chemistry & Materials

𝗔𝘁𝗼𝗺𝗶𝘀𝘁𝗶𝗰 𝗺𝗼𝗱𝗲𝗹𝗶𝗻𝗴 𝗵𝗲𝗹𝗽𝘀 𝗲𝘅𝗽𝗹𝗮𝗶𝗻 𝘃𝗼𝗹𝘁𝗮𝗴𝗲 𝗵𝘆𝘀𝘁𝗲𝗿𝗲𝘀𝗶𝘀 𝗶𝗻 𝘀𝗶𝗹𝗶𝗰𝗼𝗻 𝗮𝗻𝗼𝗱𝗲𝘀 Silicon anodes can store far more lithium than graphite, but their voltage behavior is difficult to model because of 𝗵𝘆𝘀𝘁𝗲𝗿𝗲𝘀𝗶𝘀, 𝗹𝗼𝗻𝗴 𝗿𝗲𝗹𝗮𝘅𝗮𝘁𝗶𝗼𝗻 𝘁𝗶𝗺𝗲𝘀, 𝗮𝗻𝗱 𝗟𝗶-𝗦𝗶 𝗽𝗵𝗮𝘀𝗲 𝗰𝗵𝗮𝗻𝗴𝗲𝘀. A recent study by Papadopoulos and co-workers from 𝗣𝗼𝗿𝘀𝗰𝗵𝗲, 𝗩𝗼𝗹𝗸𝘀𝘄𝗮𝗴𝗲𝗻, 𝘁𝗵𝗲 𝗟𝗲𝗶𝗯𝗻𝗶𝘇 𝗜𝗻𝘀𝘁𝗶𝘁𝘂𝘁𝗲 𝗳𝗼𝗿 𝗡𝗲𝘄 𝗠𝗮𝘁𝗲𝗿𝗶𝗮𝗹𝘀, 𝗦𝗮𝗮𝗿𝗹𝗮𝗻𝗱 𝗨𝗻𝗶𝘃𝗲𝗿𝘀𝗶𝘁𝘆, 𝗥𝗪𝗧𝗛 𝗔𝗮𝗰𝗵𝗲𝗻 𝗨𝗻𝗶𝘃𝗲𝗿𝘀𝗶𝘁𝘆, 𝗮𝗻𝗱 𝗦𝗮𝗮𝗿𝗲𝗻𝗲 combines electrochemical experiments with atomistic modeling to describe silicon lithiation as a 𝗰𝗮𝘀𝗰𝗮𝗱𝗲 𝗼𝗳 𝗽𝗵𝗮𝘀𝗲-𝘀𝗽𝗲𝗰𝗶𝗳𝗶𝗰 𝗿𝗲𝗱𝗼𝘅 𝗿𝗲𝗮𝗰𝘁𝗶𝗼𝗻𝘀. Instead of fitting silicon with one empirical voltage curve, each 𝗦𝗶𝗟𝗶𝘅 𝗽𝗵𝗮𝘀𝗲 is assigned its own 𝗲𝗾𝘂𝗶𝗹𝗶𝗯𝗿𝗶𝘂𝗺 𝗽𝗼𝘁𝗲𝗻𝘁𝗶𝗮𝗹 𝗮𝗻𝗱 𝗸𝗶𝗻𝗲𝘁𝗶𝗰 𝗽𝗮𝗿𝗮𝗺𝗲𝘁𝗲𝗿𝘀. 𝗥𝗲𝗮𝘅𝗙𝗙 𝗺𝗼𝗹𝗲𝗰𝘂𝗹𝗮𝗿 𝗱𝘆𝗻𝗮𝗺𝗶𝗰𝘀 𝗶𝗻 𝘁𝗵𝗲 𝗔𝗺𝘀𝘁𝗲𝗿𝗱𝗮𝗺 𝗠𝗼𝗱𝗲𝗹𝗶𝗻𝗴 𝗦𝘂𝗶𝘁𝗲 was used to generate amorphous Li-Si configurations and connect atomistic phase energetics to a cell-level electrochemical model. The framework reproduces 𝘃𝗼𝗹𝘁𝗮𝗴𝗲 𝗵𝘆𝘀𝘁𝗲𝗿𝗲𝘀𝗶𝘀, 𝗽𝗵𝗮𝘀𝗲-𝗳𝗿𝗮𝗰𝘁𝗶𝗼𝗻 𝗲𝘃𝗼𝗹𝘂𝘁𝗶𝗼𝗻, 𝗮𝗻𝗱 𝗿𝗲𝗹𝗮𝘅𝗮𝘁𝗶𝗼𝗻 𝗯𝗲𝗵𝗮𝘃𝗶𝗼𝗿 in silicon half-cells, with reported 𝗥𝗠𝗦𝗘 𝘃𝗮𝗹𝘂𝗲𝘀 𝗼𝗳 𝟱.𝟰 𝘁𝗼 𝟯𝟲.𝟵 𝗺𝗩 across constant-current and pulse-relaxation protocols. A key insight: silicon particles 𝗸𝗲𝗲𝗽 𝗲𝘃𝗼𝗹𝘃𝗶𝗻𝗴 𝗱𝘂𝗿𝗶𝗻𝗴 𝗿𝗲𝘀𝘁 as lithium redistributes between Li-Si phases. 𝗥𝗲𝗮𝗱 𝗺𝗼𝗿𝗲: https://lnkd.in/eu3JXai2 #BatteryResearch #SiliconAnodes #LithiumIonBatteries #BatteryModeling #MaterialsScience #CompChem #ComputationalChemistry #ReaxFF #AMS