Materials Literature
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In layered materials, spacing and stacking-order extent are usually locked. Here we show that in swollen suspensions of stiff, charged nanosheets they decouple, and that this defines a distinct regime, apart from the crystalline- and Wigner-swelling regimes such systems usually occupy. The mean spacing stays sharp and…
The high photon flux at synchrotron beamlines allows for the measurement of fast dynamical processes. However, beamline radiation-safety protocols prohibit human intervention during X-ray experiments, limiting the ability to perform versatile real-time sample manipulations during continuous data acquisition. Here we p…
Rare-earth van der Waals magnets provide a route to combining strong spin-orbit coupling, large magnetic moments, and reduced dimensionality in bulk crystals. We report a comparative study of the dysprosium oxyhalides DyOX (X = Cl, Br, I), which realize square-bilayer networks of Dy3+ moments separated by a tunable va…
Abstract Coarse-grained molecular dynamics simulations of bio- and macromolecular systems offer a method of accessing otherwise unobtainable time and length scales, compared to atomistic simulation techniques. However, a limiting step is often the generation and validation of the coarse-grained models. Here, we descri…
Dense liquids gradually transform into nonequilibrium amorphous solids as they pass through the experimental glass transition. Experimentally, ergodicity is lost because measurements are conducted within a finite time window. More than seventy years ago, Kauzmann posed a fundamental question: If experiments could run…
Weak particle-matrix interfaces play a critical role in the tensile fracture of particle-filled polymer composites, but how they govern progressive debonding, fracture localization, and the resulting changes in macroscopic mechanical properties remains insufficiently understood. In this study, a cohesive-zone phase-fi…
Complex concentrated alloys (CCAs), including high- and medium-entropy alloys, deform in chemically heterogeneous energy landscapes where dislocation glide, solute aging, twinning, phase transformation and microstructural barriers may all contribute. This review discusses avalanche-like and serrated plasticity in CCAs…
Anti-altermagnets exhibit odd-parity nonrelativistic spin splitting, yet unlike even-parity altermagnets, their momentum-space symmetries lack a reduced classification analogous to spin Laue groups. Here, we introduce anti-spin Laue groups, organized into three distinct classes, and identify 21 groups describing the o…
Ultrafast pump-probe spectroscopies in energy and momentum have become indispensable for probing non-equilibrium dynamics in quantum materials, revealing pathways in ultrafast energy conversion and light-induced phase transitions. Different modalities uniquely access the coupled lattice, charge, and spin degrees of fr…
Machine-learned exchange--correlation (XC) functionals offer a route to improve Kohn--Sham density-functional theory without incurring the cost of explicitly correlated electronic-structure methods. Their use in production simulation codes, however, requires a well-defined mapping between the learned model and the hos…
Quantitative microstructural characterization of Li-ion battery electrode materials using electron backscatter diffraction (EBSD) has been proven as a critical method for optimizing cell performance. However, the inherently slow nature of EBSD can hinder the throughput of analyses needed for statistical representation…
Predicting charge transport in strongly anharmonic materials, particularly ultralow thermal conductors, remains a major challenge for first-principles methods. In such systems, perturbative treatments of electron-phonon interactions and the harmonic phonon picture often break down, necessitating non-perturbative appro…
Many problems in disordered materials require sampling beyond fixed composition and volume, where coupled changes in atomic identities and structure create a prohibitively expensive discrete-continuous sampling problem. Here we introduce JANUS, a multimodal neural sampler that couples continuous and masked discrete di…
Understanding how life-like behaviors can emerge from simple molecular assemblies and primitive compartments remains a central challenge in origins-of-life research. Synthetic minimal cells provide a bottom-up platform for investigating, from scratch, the minimal physicochemical principles underlying compartment growt…
Machine-learned models are replacing first-principles calculations across materials discovery, and physical symmetry is the central guarantee built into them. The debate over how much symmetry to hard-wire rather than learn has run on rotations, where a symmetry error is an approximation error. Some constraints are ex…
Electron phonon coupling governs charge transport, carrier relaxation, and polaron formation in halide perovskites, yet its microscopic origin in low dimensional systems remains poorly understood. Here, we combine operando, bias dependent Raman spectroscopy with density functional theory (DFT) calculations to directly…
Atomistic spin dynamics (ASD) codes like VAMPIRE simulate femtosecond-laser-induced ultrafast demagnetization and all-optical switching (AOS) on a rigid lattice; the SPIN package of the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) instead propagates spins and lattice together, but until now could…
Electron-doped strontium titanate has emerged as a prototypical quantum ferroelectric metal. It provides a fertile ground to explore how ferroelectric instability intertwined with itinerant electrons creates quantum phenomena, including unconventional superconductivity. Despite extensive studies, the microscopic origi…
Controlling magnetic phases and accurately determining their transition temperatures are essential for the development of low-dimensional magnetic materials. Here, we demonstrate that He$^+$ ion irradiation provides a versatile route for engineering magnetic phases in layered CrSBr and establish temperature-dependent…
Antiferromagnets hold appealing potential in next-generation spintronic devices with higher frequency and scalability, thanks to their alternating spin orientations that cancel out net magnetization. However, the lack of a nonzero magnetization makes the detection of the magnetic configuration of antiferromagnet diffi…