Featured
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| Open AccessObservation of gapped Dirac cones in a two-dimensional Su-Schrieffer-Heeger lattice
The Su-Schrieffer-Heeger (SSH) model is a prototypical model of topological states, initially proposed to describe spinless electrons on a one-dimensional (1D) dimerized lattice. Here, the authors realize a 2D SSH model in a rectangular lattice of silicon atoms on a silver substrate, observing gapped Dirac cones by angle-resolved photoemission spectroscopy.
- Daiyu Geng
- , Hui Zhou
- & Baojie Feng
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Article
| Open AccessTheoretical insights into the Peierls plasticity in SrTiO3 ceramics via dislocation remodelling
Many ceramics and semiconductors are brittle at moderate temperatures, which can be a concern for applications. Here authors present a theoretical approach based on local misfit energy to accurately derive the Peierls stress and model the dislocation process in SrTiO3, which provides insights into the plasticity around room temperature.
- Yi Li
- , Xiangyang Liu
- & Chunlei Wan
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Article
| Open AccessValence-skipping and quasi-two-dimensionality of superconductivity in a van der Waals insulator
Fluctuation of the cation valence state plays a crucial role in emergent quantum phenomena in correlated electron systems. Here, the authors demonstrate a valence-fluctuation-driven insulator-to-superconductor transition in the van der Waals insulator GeP as a function of hydrostatic pressure.
- Caorong Zhang
- , Junwei Huang
- & Hongtao Yuan
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Article
| Open AccessSymmetry-breaking in patch formation on triangular gold nanoparticles by asymmetric polymer grafting
Patchy nanoparticles are desirable building blocks for the guided assembly of functional superstructures. Here, the authors demonstrate quantitative control over asymmetric polymer grafting on triangular Au nanoprisms based on polymer scaling theory.
- Ahyoung Kim
- , Thi Vo
- & Qian Chen
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Article
| Open AccessAnisotropic dislocation-domain wall interactions in ferroelectrics
Dislocations are often perceived as a culprit for degradation in functionality. Here, the authors introduce a general framework for engineering dislocations and domain walls and demonstrate its full potential on a ferroelectric BaTiO3 single crystal.
- Fangping Zhuo
- , Xiandong Zhou
- & Jürgen Rödel
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Article
| Open AccessTowards the engineering of a photon-only two-stroke rotary molecular motor
Improving the efficiency of light-driven molecular rotary motors is a challenging task. Here, the authors combine theoretical modeling, synthesis and spectroscopy to prepare a prototype molecular motor capable of avoiding inefficient thermally activated motion; thus offering prospects to implement a 2-stroke photon-only molecular motor.
- Michael Filatov(Gulak)
- , Marco Paolino
- & Massimo Olivucci
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Article
| Open AccessResolving puzzles of the phase-transformation-based mechanism of the strong deep-focus earthquake
The developed theory for coupled deformation, plastic strain-induced phase transformation, transformation-induced plasticity, and self-blown-up deformation-transformation-heating in shear band explains the main puzzles of deep-focus earthquakes.
- Valery I. Levitas
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Article
| Open AccessAn unconstrained approach to systematic structural and energetic screening of materials interfaces
Predicting structures and stabilities of solid-solid interfaces presents an ongoing and increasingly important challenge for development of new technologies. Here authors report an unconstrained and generally applicable non-periodic screening method for systematic exploration of material´s interfaces.
- Giovanni Di Liberto
- , Ángel Morales-García
- & Stefan T. Bromley
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Article
| Open AccessKondo quasiparticle dynamics observed by resonant inelastic x-ray scattering
The fate of high-energy degrees of freedom, such as spin-orbit interactions, in the coherent state of Kondo lattice materials remains unclear. Here, the authors use resonant inelastic x-ray scattering in CePd3 to show how Kondo-quasiparticle excitations are renormalized and develop a pronounced momentum dependence, while maintaining a largely unchanged spin-orbit gap.
- M. C. Rahn
- , K. Kummer
- & M. Janoschek
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Article
| Open AccessPlasmonic high-entropy carbides
Tunable plasmonic materials capable of surviving harsh environments are critical for advanced applications. Here, the authors report that some high-entropy transition-metal carbides can satisfy the requirements.
- Arrigo Calzolari
- , Corey Oses
- & Stefano Curtarolo
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Article
| Open AccessAdsorbate chemical environment-based machine learning framework for heterogeneous catalysis
A combination of electronic structure calculations and machine learning strategies is developed to predict structures of complex heterogeneous catalysts in realistic environments, yielding new opportunities for optimization for energy applications.
- Pushkar G. Ghanekar
- , Siddharth Deshpande
- & Jeffrey Greeley
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Article
| Open AccessDigitally-enhanced lubricant evaluation scheme for hot stamping applications
The digital transformation and Industry 4.0 technologies are rapidly shaping the future of manufacturing. Here, authors use reliable big data to quantitatively evaluate lubricants performance and select desirable candidates for application in target manufacturing processes.
- Xiao Yang
- , Heli Liu
- & Liliang Wang
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Article
| Open AccessVacancy driven surface disorder catalyzes anisotropic evaporation of ZnO (0001) polar surface
Evaporation and crystal growth occur at different rates on different surfaces. Here authors show dissociative evaporation from ZnO (0001) polar surfaces is accelerated by the formation of a Zn-deficient quasi-liquid layer derived from the formation and inward diffusion of Zn vacancies that stabilize the polar surface.
- Zhen Wang
- , Jinho Byun
- & Sang Ho Oh
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Article
| Open AccessGrain boundary structural transformation induced by co-segregation of aliovalent dopants
The effect of aliovalent doping on grain boundary is not yet fully understood at the atomic level. Here, the authors report grain boundary structural transformation in α-Al2O3 is induced by co-segregation of multiple dopants using atomic-resolution electron microscopy and theoretical calculations.
- Toshihiro Futazuka
- , Ryo Ishikawa
- & Yuichi Ikuhara
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Article
| Open AccessTransition metal migration and O2 formation underpin voltage hysteresis in oxygen-redox disordered rocksalt cathodes
The oxygen-redox mechanism in lithium-rich disordered rocksalt cathode materials is still not well understood. Here, the authors show that in Li2MnO2F, molecular oxygen forms in the bulk during charge and is re-incorporated into the structure as oxygen anions on discharge, but this process is associated with irreversible Mn migration, causing voltage hysteresis.
- Kit McColl
- , Robert A. House
- & M. Saiful Islam
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Article
| Open AccessActive learning of reactive Bayesian force fields applied to heterogeneous catalysis dynamics of H/Pt
Uncertainty-aware machine learning models are used to automate the training of reactive force fields. The method is used here to simulate hydrogen turnover on a platinum surface with unprecedented accuracy.
- Jonathan Vandermause
- , Yu Xie
- & Boris Kozinsky
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Article
| Open AccessUltra-strong spin–orbit coupling and topological moiré engineering in twisted ZrS2 bilayers
Studies of twisted bilayer transition metal dichalcogenides have so far focused only on those containing group-VI metals. Here, the authors predict that twisted bilayers of ZrS2, with the group-IV metal Zr, form an emergent moiré Kagome lattice with a uniquely strong spin-orbit coupling, leading to quantum-anomalous-Hall and fractional-Chern-insulating states.
- Martin Claassen
- , Lede Xian
- & Angel Rubio
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Article
| Open AccessThermodynamics of high-pressure ice phases explored with atomistic simulations
Many experimentally known high-pressure ice phase are structurally very similar. Here authors elucidate the phase behaviour of the high-pressure insulating ices and reveal solid-solid transition mechanisms not known in other systems.
- Aleks Reinhardt
- , Mandy Bethkenhagen
- & Bingqing Cheng
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Article
| Open AccessFundamental investigations on the sodium-ion transport properties of mixed polyanion solid-state battery electrolytes
Battery solid-state electrolytes rely on mixed polyanion networks to attain high ionic conductivities. Here, the authors investigate the effect of polyanion mixing on the solid-state electrolyte ion conductivity via theoretical calculations and electrochemical measurements.
- Zeyu Deng
- , Tara P. Mishra
- & Pieremanuele Canepa
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Article
| Open AccessCompeting electronic states emerging on polar surfaces
Defect-free surfaces with excess charge are typically described as a homogeneous 2D electron gas. Here, in contrast, the authors find that the KTaO3(001) surface hosts a charge density wave coexisting with a pattern of electron polarons, highly localized states of excess electrons bound to a lattice distortion.
- Michele Reticcioli
- , Zhichang Wang
- & Cesare Franchini
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Article
| Open AccessSurrogate- and invariance-boosted contrastive learning for data-scarce applications in science
Deep learning techniques usually require a large quantity of training data and may be challenging for scarce datasets. The authors propose a framework that involves contrastive and transfer learning and reduces data requirements for training while keeping the prediction accuracy.
- Charlotte Loh
- , Thomas Christensen
- & Marin Soljačić
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Article
| Open AccessTopology mediates transport of nanoparticles in macromolecular networks
Macromolecular networks relevant for biological processes and technological applications, are often characterized by complex architectures. The authors uncover the impact of topology on the properties of nanoparticle transport in macromolecular networks.
- Xiaobin Dai
- , Xuanyu Zhang
- & Li-Tang Yan
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Article
| Open AccessBIGDML—Towards accurate quantum machine learning force fields for materials
Most machine-learning force fields dismiss long-range interactions. Here the authors demonstrate the BIGDML approach for building materials’ potential energy surfaces that enables a broad range of materials simulations within accuracies better than 1 meV/atom using just 10–200 structures for training.
- Huziel E. Sauceda
- , Luis E. Gálvez-González
- & Alexandre Tkatchenko
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| Open AccessAccelerating amorphous polymer electrolyte screening by learning to reduce errors in molecular dynamics simulated properties
Screening polymer electrolytes for batteries is extremely expensive due to the complex structures and slow dynamics. Here the authors develop a machine learning scheme to accelerate the screening and explore a space much larger than past studies.
- Tian Xie
- , Arthur France-Lanord
- & Jeffrey C. Grossman
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Article
| Open AccessGiant bulk photovoltaic effect driven by the wall-to-wall charge shift in WS2 nanotubes
We demonstrate that double-wall or multi-wall WS2 nanotubes can exhibit unexpectedly efficient bulk photovoltaic effect owing to its unique inter-wall charge-shifting excitations.
- Bumseop Kim
- , Noejung Park
- & Jeongwoo Kim
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Article
| Open AccessAllotropy in ultra high strength materials
Here the authors propose a crystal thermodynamics framework describing the tensor stress induced phase transformations in solids based on nonlinear elasticity and first principles calculations. The proposed approach enables balanced design of high-strength, high-ductility materials.
- A. S. L. Subrahmanyam Pattamatta
- & David J. Srolovitz
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Article
| Open AccessActivated chemical bonds in nanoporous and amorphous iridium oxides favor low overpotential for oxygen evolution reaction
Here the authors use density-functional theory calculations to examine structure-property relations of nanoporous and amorphous iridium oxides and reconcile the superior oxygen evolution reaction catalytic performance reported in previous experiments.
- Sangseob Lee
- , Yun-Jae Lee
- & Aloysius Soon
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Article
| Open AccessMachine learning the metastable phase diagram of covalently bonded carbon
Exploration of metastable phases of a given elemental composition is a data-intensive task. Here the authors integrate first-principles atomistic simulations with machine learning and high-performance computing to allow a rapid exploration of the metastable phases of carbon.
- Srilok Srinivasan
- , Rohit Batra
- & Subramanian K.R.S. Sankaranarayanan
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Article
| Open AccessHighly heterogeneous epitaxy of flexoelectric BaTiO3-δ membrane on Ge
The integration of epitaxial complex oxides on semiconductor and flexible substrates is required but challenging. Here, the authors report the highly heterogeneous epitaxy of transferrable BaTiO3-δ membrane with enhanced flexoelectricity on Ge (011).
- Liyan Dai
- , Jinyan Zhao
- & Gang Niu
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Article
| Open AccessTowards universal neural network potential for material discovery applicable to arbitrary combination of 45 elements
Existing neural network potentials are generally designed for narrow target materials. Here the authors develop a neural network potential which is able to handle any combination of 45 elements and show its applicability in multiple domains.
- So Takamoto
- , Chikashi Shinagawa
- & Takeshi Ibuka
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Article
| Open AccessTopological control of liquid-metal-dealloyed structures
Liquid metal dealloying is a method to fabricate bicontinuous composite structures with ultra-high interfacial area for diverse applications. This paper demonstrates how the topology of those structures can be controlled by the choice of melt composition.
- Longhai Lai
- , Bernard Gaskey
- & Alain Karma
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Article
| Open AccessPredicting the failure of two-dimensional silica glasses
The sheer number of parameters in deep learning makes the physical interpretation of failure predictions in glasses challenging. Here the authors use Grad-CAM to reveal the role of topological defects and local potential energies in failure predictions.
- Francesc Font-Clos
- , Marco Zanchi
- & Stefano Zapperi
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Article
| Open AccessStructural transition and re-emergence of iron's total electron spin in (Mg,Fe)O at ultrahigh pressure
Iron spin transition occurs at ultrahigh pressure. The total electron spin increases from 0 to 1 as the structural transition of (Mg,Fe)O occurs (~0.6 TPa) and drops back to 0 at higher pressure. Its effects on exoplanet interiors are anticipated.
- Han Hsu
- & Koichiro Umemoto
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Article
| Open AccessExciton transport in molecular organic semiconductors boosted by transient quantum delocalization
Improving exciton diffusion in molecular materials is an important goal in materials science. Here, Giannini et al. show that transient quantum delocalization of the excitonic wavefunction underpins high diffusivity leading to a set of design rules.
- Samuele Giannini
- , Wei-Tao Peng
- & Jochen Blumberger
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| Open AccessTheory-guided design of hydrogen-bonded cobaltoporphyrin frameworks for highly selective electrochemical H2O2 production in acid
Guided by high-throughput computational screening, we report the preparation of hydrogen-bonded cobaltoporphyrin frameworks and demonstrate the achievement of high activity and selectivity for electrochemical H2O2 production in acid.
- Xuan Zhao
- , Qi Yin
- & Yanguang Li
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Article
| Open AccessMedial packing and elastic asymmetry stabilize the double-gyroid in block copolymers
Double-gyroid networks assemble in diverse soft materials, yet the molecular packing that underlies their complex structure remains obscure. Here, authors advance a theory that resolves a long-standing puzzle about their formation in block copolymers.
- Abhiram Reddy
- , Michael S. Dimitriyev
- & Gregory M. Grason
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| Open AccessMobility enhancement in heavily doped semiconductors via electron cloaking
Doping is central to solid-state devices and generally believed to hinder electron transport. Here, the authors show that certain dopants can cloak themselves from electrons and achieve higher mobility than the conventional limit.
- Jiawei Zhou
- , Hangtian Zhu
- & Gang Chen
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| Open AccessE(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials
An E(3)-equivariant deep learning interatomic potential is introduced for accelerating molecular dynamics simulations. The method obtains state-of-the-art accuracy, can faithfully describe dynamics of complex systems with remarkable sample efficiency.
- Simon Batzner
- , Albert Musaelian
- & Boris Kozinsky
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Article
| Open AccessEffect of alloying in monolayer niobium dichalcogenide superconductors
The non-monotonic behaviour of the superconducting transition temperature in NbSe2-xSx monolayer alloys has been linked to fractal superconductivity. Here, using first-principles calculations, the authors provide an alternative explanation for this behavior based on the effects of alloying and defects on the electronic structure and magnetism.
- Darshana Wickramaratne
- & I. I. Mazin
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Article
| Open AccessMolecular communications in complex systems of dynamic supramolecular polymers
The dynamic structure of supramolecular polymers is challenging to determine both in experiments and in simulations. Here the authors use coarse-grained molecular models to provide a comprehensive analysis of the molecular communication in these complex molecular systems.
- Martina Crippa
- , Claudio Perego
- & Giovanni M. Pavan
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Article
| Open AccessArgyrodite-type advanced lithium conductors and transport mechanisms beyond paddle-wheel effect
Fundamental mechanisms governing the superionic behaviour in solid-state Li-ion batteries are under debate. Here the authors investigate computationally the mechanism of superionic lithium-ion conduction and predict new advanced lithium superionic conductors.
- Hong Fang
- & Puru Jena
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Article
| Open AccessChallenges and limits of mechanical stability in 3D direct laser writing
Direct laser writing is an effective technique for fabrication of complex 3D polymer networks using ultrashort laser pulses but to date it is difficult to obtain a time-resolved microscopic picture of the printing process in operando. Here, the use molecular dynamics simulation to model direct laser writing and investigate the effect of writing condition and aspect ratio on the mechanical properties of the printed polymer network.
- Elaheh Sedghamiz
- , Modan Liu
- & Wolfgang Wenzel
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Article
| Open AccessDislocation avalanches are like earthquakes on the micron scale
Metallic microsamples deform in a sequence of abrupt strain bursts. Here, the authors demonstrate by analysing the elastic waves emitted by these bursts that this intermittent process resembles earthquakes in several aspects, although on completely different spatial and temporal scales.
- Péter Dusán Ispánovity
- , Dávid Ugi
- & István Groma
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Article
| Open AccessData-driven discovery of high performance layered van der Waals piezoelectric NbOI2
The recent thrust toward flexible nanoscale devices creates a need for two-dimensional piezoelectric materials. Here, the authors find large piezoelectric response in NbOI2 flakes ranging from 4 nm to the bulk.
- Yaze Wu
- , Ibrahim Abdelwahab
- & Su Ying Quek
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Article
| Open AccessCrystal structure prediction by combining graph network and optimization algorithm
Predicting crystal structure prior to experimental synthesis is highly desirable. Here the authors propose a machine-learning framework combining graph network and optimization algorithms for crystal structure prediction, which is about three orders of magnitude faster than DFT-based approach.
- Guanjian Cheng
- , Xin-Gao Gong
- & Wan-Jian Yin
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Article
| Open AccessHypervalency in amorphous chalcogenides
The current study explores by ab-initio molecular dynamics simuations the concept of hypervalency in amorphous chalcogenide materials, from which a unified conceptual framework for understanding chemical bonding, microscopic structures, and structure-property relationships is established.
- T. H. Lee
- & S. R. Elliott
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Article
| Open AccessKeyhole fluctuation and pore formation mechanisms during laser powder bed fusion additive manufacturing
Understanding the keyhole porosity formation is important in laser powder bed fusion. Here the authors reveal the dynamics of keyhole fluctuation, and collapse that induces bubble formation with three main stages of evolution; growth, shrinkage, and being captured by the solidification front.
- Yuze Huang
- , Tristan G. Fleming
- & Peter D. Lee
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Article
| Open AccessUltrafast visualization of incipient plasticity in dynamically compressed matter
Understanding incipient plasticity has been experimentally limited by spatial and temporal resolution. Here the authors report ultra-fast, in situ electron diffraction measurement of dislocation defect dynamics in the early stage of plastic deformation in Al under laser-driven compression.
- Mianzhen Mo
- , Minxue Tang
- & Siegfried Glenzer
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Article
| Open AccessAnionic character of the conduction band of sodium chloride
The current work finds that ordinary table salt behaves unexpectedly. The chloride ions alone dominate the electronic states at both edges of its band gap although sodium ions are also present. This is important when NaCl is used as an insulator.
- Christopher C. Leon
- , Abhishek Grewal
- & Olle Gunnarsson