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Creators/Authors contains: "Basu, Swastik"

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  1. Subcritical crack growth can occur under a constant applied load below the threshold value for catastrophic failure, also known as static fatigue. Here, we report how a crack grows under a combination of stress-intensity factor (K) and temperature in a model brittle glass using molecular dynamics simulations. The model glass is under dry conditions, thus avoiding the complexity of corrosion chemistry. The crack growth rate is shown to be inconsistent with the commonly used subcritical crack growth model rooted in the transition state theory (TST), in which the applied stress-intensity factor reduces the transition barrier. A new subcritical crack growth model is proposed with a constant barrier and a K-dependent prefactor in TST, representing the size of the region for potential bond breaking. The thermomechanical condition for subcritical crack growth is also mapped in the K-T domain, in between elastic deformation and catastrophic fracture regimes. Finally, we show substantial crack self-healing once the applied load is removed, under the thermodynamic driving force of surface energy reduction. Our findings provide new insights into the mechanochemical coupling during static fatigue and call for experimental investigation of whether the activation energy is K-dependent. 
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  2. Significance Historically, battery self-heating has been viewed negatively as an undesirable attribute. However, we report that battery self-heat, if properly controlled, can smoothen dendritic features in potassium metal batteries. This could open the door to high gravimetric and volumetric energy density potassium-ion batteries that could offer a sustainable and low-cost alternative to the incumbent lithium-ion technology. 
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  3. Abstract Graphite anodes offer low volumetric capacity in lithium‐ion batteries. By contrast, tellurene is expected to alloy with alkali metals with high volumetric capacity (≈2620 mAh cm−3), but to date there is no detailed study on its alloying behavior. In this work, the alloying response of a range of alkali metals (A = Li, Na, or K) with few‐layer Te is investigated. In situ transmission electron microscopy and density functional theory both indicate that Te alloys with alkali metals forming A2Te. However, the crystalline order of alloyed products varies significantly from single‐crystal (for Li2Te) to polycrystalline (for Na2Te and K2Te). Typical alloying materials lose their crystallinity when reacted with Li—the ability of Te to retain its crystallinity is therefore surprising. Simulations reveal that compared to Na or K, the migration of Li is highly “isotropic” in Te, enabling its crystallinity to be preserved. Such isotropic Li transport is made possible by Te's peculiar structure comprising chiral‐chains bound by van der Waals forces. While alloying with Na and K show poor performance, with Li, Te exhibits a stable volumetric capacity of ≈700 mAh cm−3, which is about twice the practical capacity of commercial graphite. 
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