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| Open AccessHigh-entropy engineering of the crystal and electronic structures in a Dirac material
Manipulating the electronic properties of topological semimetals is a central goal of modern condensed matter physics research. Here, the authors demonstrate how a high-entropy engineering approach allows for the tuning of the crystal structure and the electronic states in a Dirac semimetal.
- Antu Laha
- , Suguru Yoshida
- & Zhiqiang Mao
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Article
| Open AccessIron alloys of volatile elements in the deep Earth’s interior
Many volatile elements are depleted in the bulk silicate Earth. Here, the authors found that these volatile elements tend to react with Fe under pressure and may be sequestered within Earth’s core by forming substitutional Fe alloys.
- Yifan Tian
- , Peiyu Zhang
- & Hanyu Liu
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| Open AccessThe nature of non-phononic excitations in disordered systems
The frequency scaling exponent of low-frequency vibrational excitations in glasses remains controversial in the literature. Here, Schirmacher et al. show that the exponent depends on the statistics of the small values of the local stresses, which is governed by the detail of interaction potential.
- Walter Schirmacher
- , Matteo Paoluzzi
- & Giancarlo Ruocco
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| Open AccessImpact of molecular symmetry on crystallization pathways in highly supersaturated KH2PO4 solutions
The molecular symmetry of solute structure in aqueous solutions is a key clue to understand Ostwald’s step rule. Here, the authors show that molecular symmetry and its structural evolution can govern the crystallization pathways in aqueous solutions.
- Yong Chan Cho
- , Sooheyong Lee
- & Geun Woo Lee
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Article
| Open AccessHow heat propagates in liquid 3He
3He behaves like a Fermi liquid but only at very low temperatures. Here the authors re-examine thermal transport data, arguing that the breakdown of the Fermi liquid occurs when the scattering time falls below the Planckian time and suggesting that heat is partially carried by a collective hydrodynamic sound mode.
- Kamran Behnia
- & Kostya Trachenko
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| Open AccessLow-frequency vibrational density of states of ordinary and ultra-stable glasses
Power-law scaling of low-frequency vibrational density of states is widely observed in glassy materials, yet the value of scaling exponents remains controversial. Here, Xu et al. identify two scaling exponents by separating stable from unstable glass to reconcile the debate in the literature.
- Ding Xu
- , Shiyun Zhang
- & Ning Xu
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| Open AccessThree dimensional classification of dislocations from single projections
Many material properties are governed by the internal dislocation network within the material. Here, the authors describe a method to determine the three dimensional position and type of dislocations from a measurement along only a single direction within a scanning transmission electron microscope.
- Tore Niermann
- , Laura Niermann
- & Michael Lehmann
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Article
| Open AccessA zero-valent palladium cluster-organic framework
Ultrasmall metallic clusters receive great attention for atom-efficient catalysts. Here a metallic cluster–organic framework is synthesized and characterized; authors demonstrate its stability and catalytic proficiency, paving the way for molecular-scale metal nanoparticle interlocking.
- Xiyue Liu
- , James N. McPherson
- & Kasper S. Pedersen
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| Open Access3D atomic structure from a single X-ray free electron laser pulse
X-ray Free Electron Lasers allow fast structure determination. Here, the authors push the temporal limit of atomic level structure determination to 25 fs, the length of a single pulse, paving the way to the study of fast, non-repeatable processes.
- Gábor Bortel
- , Miklós Tegze
- & Gyula Faigel
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Article
| Open AccessMicroscopic mechanisms of pressure-induced amorphous-amorphous transitions and crystallisation in silicon
The mechanism of amorphous-amorphous transitions is highly debated. Here, the authors use molecular dynamics simulations to reveal transitions via nucleation-growth or spinodal decomposition, resembling a thermodynamic phase transition but influenced by mechanics.
- Zhao Fan
- & Hajime Tanaka
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Article
| Open AccessTemperature and quantum anharmonic lattice effects on stability and superconductivity in lutetium trihydride
Superconductivity was recently reported experimentally in nitrogen-doped lutetium hydride with Tc = 294 K at 1 GPa. Here, via theoretical calculations taking into account temperature and quantum anharmonic lattice effects, the authors find that room-temperature superconductivity in the suggested parent phase of LuH3 cannot be explained by a conventional electron-phonon mediated pairing mechanism.
- Roman Lucrezi
- , Pedro P. Ferreira
- & Christoph Heil
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| Open AccessPhase transitions in 2D multistable mechanical metamaterials via collisions of soliton-like pulses
In high-dimensional multistable mechanical metamaterials, phase transitions can be remotely nucleated and controlled via collisions of nonlinear pulses, potentially bringing new insights for the design of reconfigurable structures.
- Weijian Jiao
- , Hang Shu
- & Jordan R. Raney
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Article
| Open AccessExact inversion of partially coherent dynamical electron scattering for picometric structure retrieval
By combining real and diffraction space data recorded in electron microscopes, ptychography retrieves specimen details with super-resolution. Here, the inverse problem is solved in the presence of thermal diffuse scattering and applied to measure ferroelectric displacements with picometer precision.
- Benedikt Diederichs
- , Ziria Herdegen
- & Knut Müller-Caspary
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| Open AccessPressure-induced reversal of Peierls-like distortions elicits the polyamorphic transition in GeTe and GeSe
The subtle distortion in atomic structure underlies the drastic changes in the properties of amorphous phase-change materials. Here authors show that that pressure can reverse the Peierls-like distortions introduced by temperature, eliciting a polyamorphic transition in GeTe and GeSe.
- Tomoki Fujita
- , Yuhan Chen
- & Shuai Wei
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Article
| Open AccessAtomic scale volume and grain boundary diffusion elucidated by in situ STEM
Here authors explore volume diffusion within crystalline solids at the atomic scale. They use high resolution microscopy techniques to provide insights into the movement of individual atoms within a crystal lattice, revealing the intricate dynamics of volume diffusion processes.
- Peter Schweizer
- , Amit Sharma
- & Xavier Maeder
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| Open AccessMelting and defect transitions in FeO up to pressures of Earth’s core-mantle boundary
Multi-technique synchrotron measurements support the viability of solid FeO-rich structures at Earth’s mantle base. An order-disorder transition identified in the iron defect structure of FeO may lead to unique physical properties in the region.
- Vasilije V. Dobrosavljevic
- , Dongzhou Zhang
- & Jennifer M. Jackson
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Article
| Open AccessEnvironmental memory boosts group formation of clueless individuals
Indirect coordination among individuals through the environment typically requires some basic levels of communication and information processing. Dias et al. introduce a coordination mechanism that emerges in a population of clueless individuals, facilitated by environmental memory, culminating in group formation.
- Cristóvão S. Dias
- , Manish Trivedi
- & Giorgio Volpe
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Article
| Open AccessExtended X-ray absorption fine structure of dynamically-compressed copper up to 1 terapascal
Dynamic compression experiments enable material studies in regimes relevant for planetary science, but temperature is difficult to measure in these challenging conditions. Here, the authors report on temperature, density, pressure, and structure of dynamically compressed Cu up to 1 TPa determined from extended x-ray absorption fine structure and velocimetry.
- H. Sio
- , A. Krygier
- & Y. Ping
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| Open AccessCrystallization of polarons through charge and spin ordering transitions in 1T-TaS2
The layered material 1T-TaS2 continues to attract attention due to its many correlated phases and metastable states. Bozin et al. report persistent symmetry-breaking polaronic distortions in the wide range of temperatures, which has implications for understanding the mechanisms of charge and spin ordered states.
- E. S. Bozin
- , M. Abeykoon
- & D. Mihailovic
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| Open AccessThreefold coordinated germanium in a GeO2 melt
The structure of GeO2 melt has been debated for decades due to several unexplained bands present in the GeO2 melt Raman spectra. Here authors present a promising way to analyse melt structures from Raman spectra and they demonstrate threefold coordinated germanium is formed in the GeO2 melt.
- Songming Wan
- , Shujie Zhang
- & Jinglin You
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| Open AccessStructure determination of ζ-N2 from single-crystal X-ray diffraction and theoretical suggestion for the formation of amorphous nitrogen
The ζ-N2 phase is key for comprehending the pressure-driven molecular to polymeric shift in nitrogen. Here, the authors resolved the crystal structure of ζ-N2 and identified a gradual delocalization of its electronic density under pressure, culminating in the initiation of nitrogen’s polymerization.
- Dominique Laniel
- , Florian Trybel
- & Natalia Dubrovinskaia
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| Open AccessRealization of an inherent time crystal in a dissipative many-body system
Physical realizations of time crystals, non-equilibrium many-body systems with broken time-translation symmetry, typically require periodic driving. Here the authors demonstrate a time crystal without external periodic drive in a collection of erbium atoms under a continuous laser excitation.
- Yu-Hui Chen
- & Xiangdong Zhang
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| Open AccessMending cracks atom-by-atom in rutile TiO2 with electron beam radiolysis
Radiolysis is known for damaging crystals. Here, using STEM, researchers observed radiolysis-driven bond-breakage, atomic movements, & crystal restructuring in rutile TiO2, and proposed a “2-step rolling” model of building blocks. These results open possibilities for constructive use of radiolysis.
- Silu Guo
- , Hwanhui Yun
- & K. Andre Mkhoyan
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| Open AccessStrong structuring arising from weak cooperative O-H···π and C-H···O hydrogen bonding in benzene-methanol solution
Understanding liquid behavior is a challenge due to their disorder nature and rapid molecular rearrangements. Here, the authors show how weak interactions between OH groups and aromatic rings can participate in cooperative mechanisms that give rise to highly structured molecular arrangements in the liquid state.
- Camilla Di Mino
- , Andrew G. Seel
- & Neal T. Skipper
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| Open AccessSearch for ambient superconductivity in the Lu-N-H system
Superconductivity was recently reported experimentally in nitrogen-doped lutetium hydride with Tc = 294 K at a pressure of 1 GPa. Here, via theoretical calculations, the authors find no structures capable of supporting conventional superconductivity in the Lu-N-H system at ambient pressure.
- Pedro P. Ferreira
- , Lewis J. Conway
- & Lilia Boeri
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| Open AccessAnomalous isotope effect on mechanical properties of single atomic layer Boron Nitride
Two-dimensional materials could be good platforms to study the extremely subtle mechanical behaviors. Here, the authors measure an anomalous isotope effect on the mechanical properties of boron nitride monolayers, originated from ultrafine isotopic nuclear charge.
- Alexey Falin
- , Haifeng Lv
- & Lu Hua Li
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| Open AccessImpact of hierarchical water dipole orderings on the dynamics of aqueous salt solutions
The behaviour of ions solvated in water is highly ion-specific. Introducing a length scale that captures the interplay between ion-water and inter-water interactions, along with considering the bond-orientational order of the hydration shell, provides an explanation for the ion-specific effects observed in salt solutions.
- Rui Shi
- , Anthony J. Cooper
- & Hajime Tanaka
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| Open AccessEmerging exotic compositional order on approaching low-temperature equilibrium glasses
Understanding glass transition would rely on the knowledge of the structural ordering upon slow cooling in the absence of crystallization or phase separation. The authors identify exotic compositional order, not accompanied by any thermodynamic signature, directly impacts the structural relaxation dynamics.
- Hua Tong
- & Hajime Tanaka
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| Open AccessTuning electronic and phononic states with hidden order in disordered crystals
Hidden local order in disordered crystals is shown to have a strong impact on electronic and phononic band structures. Local correlations within hidden-order states can open band gaps, thereby changing properties without long-range symmetry breaking.
- Nikolaj Roth
- & Andrew L. Goodwin
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Article
| Open AccessPredicting scale-dependent chromatin polymer properties from systematic coarse-graining
Here the authors provide a quantitative description of chromatin as bead-spring polymers. The study predicts the 3D size of chromatin beads given the genomic length and computes how stretchable and bendable chromatin is and how soft chromatin beads are.
- Sangram Kadam
- , Kiran Kumari
- & Ranjith Padinhateeri
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| Open AccessWater binding and hygroscopicity in π-conjugated polyelectrolytes
Moisture sorption is a common occurrence in polyelectrolyte systems, but not yet fully understood. Here the authors, combining thermogravimetric analysis, vibrational spectroscopy, molecular force field and quantum chemical computations, provide insights into the binding of water in monovalent conjugated polyelectrolytes, establishing a model of the surface hydration of the ion clusters.
- Cindy Guanyu Tang
- , Mazlan Nur Syafiqah
- & Peter K. H. Ho
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Article
| Open AccessCompact A15 Frank-Kasper nano-phases at the origin of dislocation loops in face-centred cubic metals
It is historically assumed point defects in metals coalesce directly into larger dislocation loops. Here the authors revise the fundamental mechanism, reveal the formation of A15 nano-phase clusters in fcc metals prior to dislocation loops, and highlight the major implications of this discovery.
- Alexandra M. Goryaeva
- , Christophe Domain
- & Mihai-Cosmin Marinica
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| Open AccessTopological defects reveal the plasticity of glasses
Identifying topological defects in disordered materials has a profound effect on predicting when and where the material will break. Matteo Baggioli comments a recent publication in Nature Communications, which confirms the existence of defects in glasses and their crucial role for plasticity.
- Matteo Baggioli
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| Open AccessTopology of vibrational modes predicts plastic events in glasses
It remains challenging to understand the relation between mechanical properties of glasses close to the yielding point and plastic behaviors at microscales. Wu et al. examine the plasticity using topological properties of the vibrational modes and identify a correlation between defects and plastic events.
- Zhen Wei Wu
- , Yixiao Chen
- & Limei Xu
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| Open AccessData-driven prediction of complex crystal structures of dense lithium
Recent experiments reveal undetermined crystalline phases near the melting minimum region in lithium. Here, the authors use a crystal structure search method combined with machine learning to explore the energy landscape of lithium and predict complex crystal structures.
- Xiaoyang Wang
- , Zhenyu Wang
- & Yanming Ma
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| Open AccessA map of single-phase high-entropy alloys
The compositional space of potential high-entropy alloys is gigantic and difficult to explore efficiently. Here, the authors use high-throughput first-principles computations to predict what elements can mix to form high-entropy alloys, understanding of the factors favoring their formation.
- Wei Chen
- , Antoine Hilhorst
- & Geoffroy Hautier
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| Open AccessProbing excitations and cooperatively rearranging regions in deeply supercooled liquids
Experimental data of the transition of a supercooled liquid into glass is compatible with both dynamic and thermodynamic theories. Here the authors use experiments and MD simulations at very low temperatures to show that both theories are connected.
- Levke Ortlieb
- , Trond S. Ingebrigtsen
- & C. Patrick Royall
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| Open AccessHidden chemical order in disordered Ba7Nb4MoO20 revealed by resonant X-ray diffraction and solid-state NMR
Chemical order/disorder in materials can be difficult to determine for atoms with similar X-ray scattering factors and neutron scattering lengths. Here authors use resonant XRD and NMR to elucidate hidden Mo/Nb chemical order in disordered hexagonal perovskite Ba7Nb4MoO20, with Mo atoms found to be localized near the ion-conducting oxygen deficient layer.
- Yuta Yasui
- , Masataka Tansho
- & Masatomo Yashima
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| Open AccessAtomic-scale observation of premelting at 2D lattice defects inside oxide crystals
No experimental observations have been reported to clarify how a melting transition proceeds inside a crystal. Here the authors demonstrate that melting is initiated at two-dimensional faults inside BaCeO3 crystals below the melting temperature in a layer-by-layer manner.
- Hye-Sung Kim
- , Ji-Sang An
- & Sung-Yoon Chung
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| Open AccessQuantum structural fluxion in superconducting lanthanum polyhydride
The role of stoichiometric defects in the superconducting polyhydride LaH10±δ has received little attention so far. Here, the authors use molecular-dynamics simulations to show that a small amount of stoichiometric defects will cause quantum proton diffusion in the otherwise rigid lanthanum lattice.
- Hui Wang
- , Pascal T. Salzbrenner
- & Yansun Yao
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| Open AccessVisualizing defect dynamics by assembling the colloidal graphene lattice
Colloidal particles bonding via attractive patches mimic the bonding of atoms in atomic compounds and materials. By assembling patchy particles into the graphene lattice, the authors obtain insight into lattice defects in this important 2D material.
- Piet J. M. Swinkels
- , Zhe Gong
- & Peter Schall
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Article
| Open AccessTailoring high-energy storage NaNbO3-based materials from antiferroelectric to relaxor states
Antiferroelectrics are important in emerging energy-storage technologies. Here, the authors present an approach to adjust their local structure and defect chemistry, in order to overcome the current limitations and make them suitable for environmentally-friendly dielectric energy storage.
- Mao-Hua Zhang
- , Hui Ding
- & Jurij Koruza
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Article
| Open AccessTransient dynamics of the phase transition in VO2 revealed by mega-electron-volt ultrafast electron diffraction
The atomic pathway in the photoinduced ultrafast structural phase transition of VO2 has been a controversial problem for a long time. Here the authors, using MeV ultrafast electron diffraction, show that the melting of V-V dimers and the transformation of crystal symmetry are two processes with different timescales.
- Chenhang Xu
- , Cheng Jin
- & Dong Qian
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| Open AccessComplex-tensor theory of simple smectics
As lamellar materials, smectics exhibit both liquid and solid characteristics, making them difficult to model at the mesoscale. Paget et al. propose a complex tensor order parameter that reflects the smectic symmetries, capable of describing complex defects including dislocations and disclinations.
- Jack Paget
- , Marco G. Mazza
- & Tyler N. Shendruk
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Article
| Open AccessUniversal diamond edge Raman scale to 0.5 terapascal and implications for the metallization of hydrogen
The progress in generating high static pressures in diamond anvil cells opens opportunities for studying novel materials with unusual properties. Here, the authors report a universal high-pressure diamond edge Raman scale up to 500 gigapascals, which does not require an additional pressure sensor.
- M. I. Eremets
- , V. S. Minkov
- & V. B. Prakapenka
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Article
| Open AccessSpatially non-uniform condensates emerge from dynamically arrested phase separation
Biomolecular condensates with internal structure allow cells to further organise their processes. In this work the authors investigate how condensates can obtain an internal structure with droplets of dilute phase inside via kinetic, rather than purely thermodynamic driving forces.
- Nadia A. Erkamp
- , Tomas Sneideris
- & Tuomas P. J. Knowles
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| Open AccessTopological dual and extended relations between networks of clathrate hydrates and Frank-Kasper phases
Clathrate hydrates are topological duals of Frank-Kasper phases. Here, the authors employ MD simulations to provide an alternative way to explore the intrinsic structural relationships of H-bonded networks of clathrate hydrates and other unrelated ordered materials.
- Yong Chen
- , Satoshi Takeya
- & Amadeu K. Sum
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Article
| Open AccessDistinct relaxation mechanism at room temperature in metallic glass
The mechanism governing structural relaxation in metallic glasses remains elusive, hampering their stability and engineering applications. Here, the authors reveal a distinct relaxation mechanism with a stretching exponent of 3/7, providing new insight for understanding the nature of glass.
- Yi-Tao Sun
- , Rui Zhao
- & Wei-Hua Wang
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| Open AccessUnderstanding the emergence of the boson peak in molecular glasses
The ‘boson peak’ refers to an extra peak in the terahertz vibrational spectrum of glasses. It is now shown that for liquids of highly symmetric molecules the boson peak can be singled out by means of depolarized Raman scattering; the peak is linked to the formation of clusters of about 20 molecules.
- Mario González-Jiménez
- , Trent Barnard
- & Klaas Wynne