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1. Stabilizing Ti ₃ C ₂ T _x MXene flakes in air by removing confined water

   https://doi.org/10.1073/pnas.2400084121  

   Fang, Hui; Thakur, Anupma; Zahmatkeshsaredorahi, Amirhossein; Fang, Zhenyao; Rad, Vahid; Shamsabadi, Ahmad A; Pereyra, Claudia; Soroush, Masoud; Rappe, Andrew M; Xu, Xiaoji G; et al (July 2024, Proceedings of the National Academy of Sciences)

   MXenes have demonstrated potential for various applications owing to their tunable surface chemistry and metallic conductivity. However, high temperatures can accelerate MXene film oxidation in air. Understanding the mechanisms of MXene oxidation at elevated temperatures, which is still limited, is critical in improving their thermal stability for high-temperature applications. Here, we demonstrate that Ti ${}_3$C ${}_2$T ${}_x$MXene monoflakes have exceptional thermal stability at temperatures up to 600 ${}^{°}$C in air, while multiflakes readily oxidize in air at 300 ${}^{°}$C. Density functional theory calculations indicate that confined water between Ti ${}_3$C ${}_2$T ${}_x$flakes has higher removal energy than surface water and can thus persist to higher temperatures, leading to oxidation. We demonstrate that the amount of confined water correlates with the degree of oxidation in stacked flakes. Confined water can be fully removed by vacuum annealing Ti ${}_3$C ${}_2$T ${}_x$films at 600 ${}^{°}$C, resulting in substantial stability improvement in multiflake films (can withstand 600 ${}^{°}$C in air). These findings provide fundamental insights into the kinetics of confined water and its role in Ti ${}_3$C ${}_2$T ${}_x$oxidation. This work enables the use of stable monoflake MXenes in high-temperature applications and provides guidelines for proper vacuum annealing of multiflake films to enhance their stability. 

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2. Structural phase purification of bulk HfO ₂ :Y through pressure cycling

   https://doi.org/10.1073/pnas.2312571121  

   Musfeldt, J. L.; Singh, Sobhit; Fan, Shiyu; Gu, Yanhong; Xu, Xianghan; Cheong, S.-W.; Liu, Z.; Vanderbilt, David; Rabe, Karin M. (January 2024, Proceedings of the National Academy of Sciences)

   We combine synchrotron-based infrared absorption and Raman scattering spectroscopies with diamond anvil cell techniques and first-principles calculations to explore the properties of hafnia under compression. We find that pressure drives HfO ${}_2$:7%Y from the mixed monoclinic ( $P{2}_1/c$) $+$antipolar orthorhombic ( $\mathit{Pbca}$) phase to pure antipolar orthorhombic ( $\mathit{Pbca}$) phase at approximately 6.3 GPa. This transformation is irreversible, meaning that upon release, the material is kinetically trapped in the $\mathit{Pbca}$metastable state at 300 K. Compression also drives polar orthorhombic ( $Pca{2}_1$) hafnia into the tetragonal ( $P{4}_2/nmc$) phase, although the latter is not metastable upon release. These results are unified by an analysis of the energy landscape. The fact that pressure allows us to stabilize targeted metastable structures with less Y stabilizer is important to preserving the flat phonon band physics of pure HfO ${}_2$. 

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3. Ground-state phase diagram of the t-t ′ -J model

   https://doi.org/10.1073/pnas.2109978118  

   Jiang, Shengtao; Scalapino, Douglas J.; White, Steven R. (October 2021, Proceedings of the National Academy of Sciences)

   We report results of large-scale ground-state density matrix renormalization group (DMRG) calculations on t- $t^{\prime }$-J cylinders with circumferences 6 and 8. We determine a rough phase diagram that appears to approximate the two-dimensional (2D) system. While for many properties, positive and negative $t^{\prime }$values ( $t^{\prime }/t=\pm 0.2$) appear to correspond to electron- and hole-doped cuprate systems, respectively, the behavior of superconductivity itself shows an inconsistency between the model and the materials. The $t^{\prime }<0$(hole-doped) region shows antiferromagnetism limited to very low doping, stripes more generally, and the familiar Fermi surface of the hole-doped cuprates. However, we find $t^{\prime }<0$strongly suppresses superconductivity. The $t^{\prime }>0$(electron-doped) region shows the expected circular Fermi pocket of holes around the $\left(\pi ,\pi \right)$point and a broad low-doped region of coexisting antiferromagnetism and d-wave pairing with a triplet p component at wavevector $\left(\pi ,\pi \right)$induced by the antiferromagnetism and d-wave pairing. The pairing for the electron low-doped system with $t^{\prime }>0$is strong and unambiguous in the DMRG simulations. At larger doping another broad region with stripes in addition to weaker d-wave pairing and striped p-wave pairing appears. In a small doping region near $x=0.08$for $t^{\prime }\sim -0.2$, we find an unconventional type of stripe involving unpaired holes located predominantly on chains spaced three lattice spacings apart. The undoped two-leg ladder regions in between mimic the short-ranged spin correlations seen in two-leg Heisenberg ladders. 

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4. Test of lepton flavor universality in ${\text{B}}^{\pm }\to {\text{K}}^{\pm }{\mu }^{+}{\mu }^{-}$ and ${\text{B}}^{\pm }\to {\text{K}}^{\pm }{\text{e}}^{+}{\text{e}}^{-}$ decays in proton-proton collisions at $\sqrt{\text{s}}=\text{13}\text{TeV}$

   https://doi.org/10.1088/1361-6633/ad4e65  

   CMS_Collaboration, The (July 2024, Reports on Progress in Physics)

   Abstract A test of lepton flavor universality in ${\text{B}}^{\pm }\to {\text{K}}^{\pm }{\mu }^{+}{\mu }^{-}$and ${\text{B}}^{\pm }\to {\text{K}}^{\pm }{\text{e}}^{+}{\text{e}}^{-}$decays, as well as a measurement of differential and integrated branching fractions of a nonresonant ${\text{B}}^{\pm }\to {\text{K}}^{\pm }{\mu }^{+}{\mu }^{-}$decay are presented. The analysis is made possible by a dedicated data set of proton-proton collisions at $\sqrt{s}=13\text{TeV}$recorded in 2018, by the CMS experiment at the LHC, using a special high-rate data stream designed for collecting about 10 billion unbiased b hadron decays. The ratio of the branching fractions $B({\text{B}}^{\pm }\to {\text{K}}^{\pm }{\mu }^{+}{\mu }^{-})$to $B({\text{B}}^{\pm }\to {\text{K}}^{\pm }{\text{e}}^{+}{\text{e}}^{-})$is determined from the measured double ratio $R\left(\text{K}\right)$of these decays to the respective branching fractions of the ${\text{B}}^{\pm }\to \text{J}/\text{ψ}{\text{K}}^{\pm }$with $\text{J}/\text{ψ}\to {\mu }^{+}{\mu }^{-}$and ${\text{e}}^{+}{\text{e}}^{-}$decays, which allow for significant cancellation of systematic uncertainties. The ratio $R\left(\text{K}\right)$is measured in the range $1.1<q^2<6.0{\text{GeV}}^2$, whereqis the invariant mass of the lepton pair, and is found to be $R\left(\text{K}\right)={0.78}_{-0.23}^{+0.47}$, in agreement with the standard model expectation $R\left(\text{K}\right)\approx 1$. This measurement is limited by the statistical precision of the electron channel. The integrated branching fraction in the sameq²range, $B({\text{B}}^{\pm }\to {\text{K}}^{\pm }{\mu }^{+}{\mu }^{-})=(12.42\pm 0.68)\times {10}^{-8}$, is consistent with the present world-average value and has a comparable precision. 

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5. Development of broad modulus profile upon polymer–polymer interface formation between immiscible glassy–rubbery domains

   https://doi.org/10.1073/pnas.2312533120  

   Gagnon, Yannic J; Burton, Justin C; Roth, Connie B (January 2024, Proceedings of the National Academy of Sciences)

   Interfaces of glassy materials such as thin films, blends, and composites create strong unidirectional gradients to the local heterogeneous dynamics that can be used to elucidate the length scales and mechanisms associated with the dynamic heterogeneity of glasses. We focus on bilayer films of two different polymers with very different glass transition temperatures ( $T_{\text{g}}$) where previous work has demonstrated a long-range (∼200 nm) profile in local $T_{\text{g}}\left(z\right)$is established between immiscible glassy and rubbery polymer domains when the polymer–polymer interface is formed to equilibrium. Here, we demonstrate that an equally long-ranged gradient in local modulus $\tilde{G}\left(z\right)$is established when the polymer–polymer interface ( $\approx$5 nm) is formed between domains of glassy polystyrene (PS) and rubbery poly(butadiene) (PB), consistent with previous reports of a broad $T_{\text{g}}\left(z\right)$profile in this system. A continuum physics model for the shear wave propagation caused by a quartz crystal microbalance across a PB/PS bilayer film is used to measure the viscoelastic properties of the bilayer during the evolution of the PB/PS interface showing the development of a broad gradient in local modulus $\tilde{G}\left(z\right)$spanning $\approx$180 nm between the glassy and rubbery domains of PS and PB. We suggest these broad profiles in $T_{\text{g}}\left(z\right)$and $\tilde{G}\left(z\right)$arise from a coupling of the spectrum of vibrational modes across the polymer–polymer interface as a result of acoustic impedance matching of sound waves with $\lambda \sim 5$nm during interface broadening that can then trigger density fluctuations in the neighboring domain. 

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