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<p>Metal anodes provide the highest energy density in batteries. However, they still suffer from electrode/electrolyte interface side reactions and dendrite growth, especially under fast-charging conditions. In this paper, we consider a phase-field model of electrodeposition in metal-anode batteries and provide a scalable, versatile framework for optimizing its chemical parameters. Our approach is based on Bayesian optimization and explores the parameter space with a high sample efficiency and a low computation complexity. We use this framework to find the optimal cell for suppressing dendrite growth and accelerating charging speed under constant voltage. We identify interfacial mobility as a key parameter, which should be maximized to inhibit dendrites without compromising the charging speed. The results are verified using extended simulations of dendrite evolution in charging half cells with lithium-metal anodes.</p>

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Navigating chemical design spaces for metal-ion batteries via machine-learning-guided phase-field simulations

  • 期刊论文

  • 出版模式：

    开放获取

  • 发表日期：

    2025年7月24日

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  • Hamed Taghavian,
  • Viktor Vanoppen,
  • Erik Berg,
  • Peter Broqvist,
  • Jens Sjölund

摘要

Metal anodes provide the highest energy density in batteries. However, they still suffer from electrode/electrolyte interface side reactions and dendrite growth, especially under fast-charging conditions. In this paper, we consider a phase-field model of electrodeposition in metal-anode batteries and provide a scalable, versatile framework for optimizing its chemical parameters. Our approach is based on Bayesian optimization and explores the parameter space with a high sample efficiency and a low computation complexity. We use this framework to find the optimal cell for suppressing dendrite growth and accelerating charging speed under constant voltage. We identify interfacial mobility as a key parameter, which should be maximized to inhibit dendrites without compromising the charging speed. The results are verified using extended simulations of dendrite evolution in charging half cells with lithium-metal anodes.