Crystal Dynamics
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Related Articles from SNS
The Emergence of Photonic Crystalline Order and Time-Series Dynamics in NaCl Droplet Deposition
Announce Type: cross Abstract: Crystallization during droplet evaporation gives rise to complex, self-organized structures, yet the mechanisms underlying the emergence of ordered functional phases remain poorly understood. In this study, we present a comprehensive, multi-scale investigation into the crystallization dynamics of NaCl during droplet evaporation on a germanium (001) substrate, relevant for its IR applications.
Accurate Machine Learning Interatomic Potentials for Polyacene Molecular Crystals: Application to Single Molecule Host-Guest Systems
arXiv:2504.11224v3 Announce Type: replace-cross Abstract: Emerging machine learning interatomic potentials (MLIPs) offer a promising solution for large-scale accurate material simulations, but stringent tests related to the description of vibrational dynamics in molecular crystals remain scarce. Here, we develop a general MLIP by leveraging the graph neural network-based MACE architecture and active-learning strategies to accurately capture vibrational dynamics across a range of...
Accurate Machine Learning Interatomic Potentials for Polyacene Molecular Crystals: Application to Single Molecule Host-Guest Systems
arXiv:2504.11224v2 Announce Type: replace-cross Abstract: Emerging machine learning interatomic potentials (MLIPs) offer a promising solution for large-scale accurate material simulations, but stringent tests related to the description of vibrational dynamics in molecular crystals remain scarce. Here, we develop a general MLIP by leveraging the graph neural network-based MACE architecture and active-learning strategies to accurately capture vibrational dynamics across a range of...
Tensor gradient flow for rod-like liquid crystals from molecular model with closure approximation by quasi-entropy
Announce Type: cross Abstract: In tensor dynamics for liquid crystals derived from molecular models, a common problem is closure approximation. For rod-like molecules, the Bingham closure has proved to outperform other methods because it inherits the gradient flow structure of the molecular model, but is difficult to achieve efficient computations maintaining the gradient flow structure. We propose a closure approximation by the quasi-entropy that has been successfully applied to the free...
Tensor gradient flow for rod-like liquid crystals from molecular model with closure approximation by quasi-entropy
Announce Type: cross Abstract: In tensor dynamics for liquid crystals derived from molecular models, a common problem is closure approximation. For rod-like molecules, the Bingham closure has proved to outperform other methods because it inherits the gradient flow structure of the molecular model, but is difficult to achieve efficient computations maintaining the gradient flow structure. We propose a closure approximation by the quasi-entropy that has been successfully applied to the free...
Tailoring Defects in Photonic Time Crystals for Coherent Energy Control
arXiv:2605.30633v1 Announce Type: new Abstract: Recent advances in time-varying photonics have revealed new degrees of freedom for manipulating optical states, arising from the distinctive nature of the temporal axis: causality and open-system dynamics. A representative example is photonic time crystals (PTCs) characterized by discrete time-translational symmetry, which exhibit space-analogous yet distinct phenomena, such as momentum gaps and amplifying-decaying Floquet-mode pairs. Although...
Microscopic origin of polytype-dependent melting in SiC revealed by machine-learning molecular dynamics
arXiv:2606.00403v1 Announce Type: cross Abstract: Predicting how crystal structure influences high-temperature stability remains a key challenge in materials modelling and design. Silicon carbide (SiC), one of the most thermally and chemically stable materials known, provides an ideal system for studying this problem because its many polytypes preserve similar local tetrahedral bonding while differing in long-range stacking geometry. Here, we combine phase-coexistence machine-learning...
Matching Terahertz and Hall Mobilities as a Hallmark of Intrinsic Charge Transport in Metal-Halide Perovskites
Announce Type: cross Abstract: Charge-carrier transport in soft-lattice materials, including metal-halide perovskites, is often perceived to be highly heterogeneous across different length scales, and influenced by both the intrinsic (dynamic) thermal electronic disorder and extrinsic (static) disorder due to crystal defects, impurities, grain boundaries, and surface states. As a consequence, the reported carrier mobilities obtained by different electrical and optical measurement techniques...
All-electron Dynamical Bethe-Salpeter Equation for Extended Systems with Atom-centered Orbital Basis Set
arXiv:2606.08350v1 Announce Type: new Abstract: Solving Bethe-Salpeter equation (BSE) for the two-particle Green's function is the most widely used approach for taking into account the particle-hole (exciton) interaction in electronic excitation in the context of the many-body theory based on Green's function. In BSE calculations, the static approximation to the screened Coulomb interaction kernel is commonly employed. However, when the excitonic character is significant as typically...
Superheated magma may explain why similar volcanoes erupt in very different ways
Superheated magma may explain why similar volcanoes erupt in very different ways Robert Egan Associate Editor Scientists have shed light on a thermal process in magma that may help explain why similar volcanic systems can produce very different eruptive behaviors. An international team, led by The University of Manchester, studied magma from the 2021 Tajogaite eruption on La Palma, Spain, and found that "superheating"—a state in which magma is heated above the temperature at which crystals...