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  1. Free, publicly-accessible full text available July 7, 2024
  2. Abstract Magnesium, the lightest structural metal, usually exhibits limited ambient plasticity when compressed along its crystallographic c -axis (the “hard” orientation of magnesium). Here we report large plasticity in c -axis compression of submicron magnesium single crystal achieved by a dual-stage deformation. We show that when the plastic flow gradually strain-hardens the magnesium crystal to gigapascal level, at which point dislocation mediated plasticity is nearly exhausted, the sample instantly pancakes without fracture, accompanying a conversion of the initial single crystal into multiple grains that roughly share a common rotation axis. Atomic-scale characterization, crystallographic analyses and molecular dynamics simulations indicate that the new grains can form via transformation of pyramidal to basal planes. We categorize this grain formation as “deformation graining”. The formation of new grains rejuvenates massive dislocation slip and deformation twinning to enable large plastic strains. 
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  3. Abstract

    Nonlinear light–matter interaction, as the core of ultrafast optics, bulk photovoltaics, nonlinear optical sensing and imaging, and efficient generation of entangled photons, has been traditionally studied by first-principles theoretical methods with the sum-over-states approach. However, this indirect method often suffers from the divergence at band degeneracy and optical zeros as well as convergence issues and high computation costs when summing over the states. Here, using shift vector and shift current conductivity tensor as an example, we present a gauge-invariant generalized approach for efficient and direct calculations of nonlinear optical responses by representing interband Berry curvature, quantum metric, and shift vector in a generalized Wilson loop. This generalized Wilson loop method avoids the above cumbersome challenges and allows for easy implementation and efficient calculations. More importantly, the Wilson loop representation provides a succinct geometric interpretation of nonlinear optical processes and responses based on quantum geometric tensors and quantum geometric potentials and can be readily applied to studying other excited-state responses.

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  4. With full knowledge of a material’s atomistic structure, it is possible to predict any macroscopic property of interest. In practice, this is hindered by limitations of the chosen characterization techniques. For example, electron microscopy is unable to detect the smallest and most numerous defects in irradiated materials. Instead of spatial characterization, we propose to detect and quantify defects through their excess energy. Differential scanning calorimetry of irradiated Ti measures defect densities five times greater than those determined using transmission electron microscopy. Our experiments also reveal two energetically distinct processes where the established annealing model predicts one. Molecular dynamics simulations discover the defects responsible and inform a new mechanism for the recovery of irradiation-induced defects. The combination of annealing experiments and simulations can reveal defects hidden to other characterization techniques and has the potential to uncover new mechanisms behind the evolution of defects in materials. 
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  5. Near the 100th anniversary of the discovery of ferroelectricity, so-called sliding ferroelectricity has been proposed and confirmed recently in a series of experiments that have stimulated remarkable interest. Such ferroelectricity exists widely and exists only in two-dimensional (2D) van der Waals stacked layers, where the vertical electric polarization is switched by in-plane interlayer sliding. Reciprocally, interlayer sliding and the “ripplocation” domain wall can be driven by an external vertical electric field. The unique combination of intralayer stiffness and interlayer slipperiness of 2D van der Waals layers greatly facilitates such switching while still maintaining environmental and mechanical robustness at ambient conditions. In this perspective, we discuss the progress and future opportunities in this behavior. The origin of such ferroelectricity as well as a general rule for judging its existence are summarized, where the vertical stacking sequence is crucial for its formation. This discovery broadens 2D ferroelectrics from very few material candidates to most of the known 2D materials. Their low switching barriers enable high-speed data writing with low energy cost. Related physics like Moiré ferroelectricity, the ferroelectric nonlinear anomalous Hall effect, and multiferroic coupling are discussed. For 2D valleytronics, nontrivial band topology and superconductivity, their possible couplings with sliding ferroelectricity via certain stacking or Moiré ferroelectricity also deserve interest. We provide critical reviews on the current challenges in this emerging area. 
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