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We introduce FP-DeErr, an application-oriented benchmark for evaluating machine-learned foundation potentials (FPs) — models that promise to replace expensive first-principles calculations across atomistic simulations.
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A team led by Professor Yifei Mo, working with the University of Western Ontario and Oak Ridge National Laboratory, has developed a new class of oxyhalide solid electrolytes that combine fast lithium-ion transport with strong chemical stability — two properties that have historically been difficult to achieve in the same material.
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A team led by Professor Yifei Mo, together with the Georgia Institute of Technology and Oak Ridge National Laboratory, has pushed the ionic conductivity of halide solid electrolytes to a new record by strategically tuning how anions move within the crystal lattice.
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Conventional ceramic sintering — the firing step that hardens ceramic materials — typically takes hours, a bottleneck for developing new solid-electrolyte and other functional ceramics. A UMD team led by Professor Liangbing Hu reinvented the process into an ultrafast high-temperature sintering method, sandwiching a pressed ceramic pellet between carbon strips that heat it by radiation and conduction to temperatures up to 3,000°C in under 10 seconds — over 1,000 times faster than a traditional furnace.
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Fires in phones, laptops, and even a jumbo jet share a common cause: the flammable liquid electrolyte inside conventional lithium-ion batteries. Alongside their fire risk, these batteries also fall short on charging speed and energy density — driving researchers to look for a safer, better alternative.
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All-solid-state batteries promise higher energy density and safety than today’s liquid-electrolyte lithium-ion batteries, but progress is limited by a scarcity of fast Li-ion-conducting ceramics and unstable solid-solid interfaces. Computational materials modeling offers a way to probe these problems directly, down to the femtosecond dynamics of individual atoms.
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Lithium metal packs lithium atoms far more densely than conventional graphite anodes, making it the most attractive anode material for high-energy batteries — but its strongly reducing nature degrades most electrolytes over time, causing rapid capacity fade.
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Commercial lithium-ion batteries rely on flammable organic liquid electrolytes — a safety weak point behind several high-profile battery-fire incidents. Replacing them with non-flammable ceramic solid electrolytes could make all-solid-state Li-ion batteries intrinsically safer, with higher energy density, faster charging, and longer cycle life. A major obstacle, though, is the poorly understood, high resistance at the interfaces between solid components.