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| Open AccessDynamics of growing carbon nanotube interfaces probed by machine learning-enabled molecular simulations
There is a lack of atomic level insight on the role of defects on carbon nanotubes' growth. Here, authors present a machine learning force field to drive near-microsecond simulations the entire growth process of this material, unveiling mechanisms of defect formation and healing.
- Daniel Hedman
- , Ben McLean
- & Feng Ding
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Article
| Open AccessPolar Bloch points in strained ferroelectric films
Authors predict polar Bloch points with negative capacitance in tensile-strained ultrathin ferroelectric PbTiO3 film by phase-field simulations, observing their polarization structures by scanning transmission electron microscopic imaging.
- Yu-Jia Wang
- , Yan-Peng Feng
- & Xiu-Liang Ma
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Article
| Open AccessNeural network kinetics for exploring diffusion multiplicity and chemical ordering in compositionally complex materials
The inherent chemical complexity in compositionally complex materials present a challenge in studying atomic diffusion. Here, the authors introduce a neural network kinetics scheme to effectively address this issue and reveal anomalous diffusion behavior in complex concentrated alloys.
- Bin Xing
- , Timothy J. Rupert
- & Penghui Cao
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Article
| Open AccessSelf-assembly of nanocrystal checkerboard patterns via non-specific interactions
The self-assembly of nanocrystals into checkerboard lattice patterns is difficult to control. Here, the authors investigate the formation of such patterns from hydrophilic/hydrophobic bifunctionalized Ag nanocubes and use multiscale simulations to understand the effects of physical forces.
- Yufei Wang
- , Yilong Zhou
- & Andrea R. Tao
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| Open AccessGiant dielectric tunability in ferroelectric ceramics with ultralow loss by ion substitution design
The authors realize composite optimization in dielectric tunable materials by simultaneously achieving low electric field, large tunability, and low loss through ion substitution design in ferroelectric tunable materials.
- Ruitao Li
- , Diming Xu
- & Di Zhou
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Article
| Open AccessTertiary structure and conformational dynamics of the anti-amyloidogenic chaperone DNAJB6b at atomistic resolution
Adupa et al show how the anti-amyloidogenic molecular chaperone DNAJB6 adopts three conformational states that determine the accessibility of its substrate binding domain. In all states, interactions with HSP70 are shielded, suggesting that functional interactions only may occur upon substrate binding.
- Vasista Adupa
- , Elizaveta Ustyantseva
- & Patrick R. Onck
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Article
| Open AccessUnconventional mechanical and thermal behaviours of MOF CALF-20
CALF-20 MOF is considered a benchmark sorbent for industrial scale CO2 capture. Here authors use machine-learning potential simulations to show that CALF-20 exhibits anomalous structural responses to temperature and strain stimuli, with potential applications in mechanical/thermal sensing.
- Dong Fan
- , Supriyo Naskar
- & Guillaume Maurin
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Article
| Open AccessCollective relational inference for learning heterogeneous interactions
Heterogeneous interactions between interactive entities are not well understood due to their complex configurations and many body interactions. Han et al. present a probabilistic-based machine learning method to discover the fundamental laws governing the interactions of heterogeneous systems.
- Zhichao Han
- , Olga Fink
- & David S. Kammer
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| Open AccessLayer-by-layer phase transformation in Ti3O5 revealed by machine-learning molecular dynamics simulations
Reconstructive phase transitions in materials are usually slow due to large activation energy barriers. Here, the authors show a kinetically favorable layer-by-layer mechanism in Ti3O5 transformations using machine-learning molecular dynamics simulations.
- Mingfeng Liu
- , Jiantao Wang
- & Xing-Qiu Chen
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Article
| Open AccessMultilevel design and construction in nanomembrane rolling for three-dimensional angle-sensitive photodetection
Zhang et al. report a quasistatic multilevel finite element model to predict the 3D structures assembled by 2D nanomembranes, validated by large-scale, high-yield, and configurable fabrication. 3D Si/Cr photodetectors assisted by neural network are employed to resolve the incident light angle.
- Ziyu Zhang
- , Binmin Wu
- & Yongfeng Mei
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Article
| Open AccessMechanism of DNA origami folding elucidated by mesoscopic simulations
The self-assembly process of DNA nanostructures is still not well understood, especially for DNA origami. Here, the authors present a mesoscopic model that uses a switchable force field to capture the mechanical behavior of single- and double-stranded DNA motifs and transition between them, allowing access to the long assembly timescales of DNA origami up to several kilobases in size.
- Marcello DeLuca
- , Daniel Duke
- & Gaurav Arya
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Article
| Open AccessMolecular insight into the initial hydration of tricalcium aluminate
The hydration of tricalcium aluminate is an important initial step in the structural build-up of Portland cement. Here the authors use ab initio and accelerated dynamics to describe the reactions and dynamics of this process at the molecular level.
- Xing Ming
- , Wen Si
- & Zongjin Li
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| Open AccessThe initial stages of cement hydration at the molecular level
Despite being crucial for elucidating the cement hydration mechanism, the initial hydration stage is poorly understood. Here, authors uncover the unbiased Ca dissolution pathway during the initial hydration of calcium silicates via atomistic simulations and reveal a key Ca ligand structure.
- Xinhang Xu
- , Chongchong Qi
- & Hegoi Manzano
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| Open AccessThe dynamic adsorption affinity of ligands is a surrogate for the passivation of surface defects
Semiconductor defects persist as a source of energy loss in solar cells. Here, the authors use ab initio simulations to reveal overlooked defect dynamics, guiding passivator design for enhanced photovoltaic performance.
- Jian Xu
- , Aidan Maxwell
- & Edward H. Sargent
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Article
| Open AccessModelling atomic and nanoscale structure in the silicon–oxygen system through active machine learning
Understanding the silicon-oxygen system is crucial for various applications. Here, the authors present an interatomic potential covering a wide range of the Si-O configurational space and showcase applications to silica and Si-SiO2 interfaces.
- Linus C. Erhard
- , Jochen Rohrer
- & Volker L. Deringer
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Article
| Open AccessA comprehensive transformer-based approach for high-accuracy gas adsorption predictions in metal-organic frameworks
Three-dimensional representation learning is efficient in material science. Here, authors proposed a transformer-based framework for multi-purpose gas adsorption prediction. Predicted values correspond with the outcomes of adsorption experiments.
- Jingqi Wang
- , Jiapeng Liu
- & Diannan Lu
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Article
| Open AccessElectrofreezing of liquid water at ambient conditions
By performing long ab initio molecular dynamics simulations of water under external electric fields, for up to 500 picoseconds, the authors identify a transition to a ferroelectric amorphous phase at ambient conditions.
- Giuseppe Cassone
- & Fausto Martelli
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Article
| Open AccessAmorphous alloys surpass E/10 strength limit at extreme strain rates
Magnitude of the ideal strength achievable in experiments for metals remains to be known. Here, the authors show that the spall strength of Cu50Zr50 amorphous alloy exceeds the E/10 limit at extreme strain rates, showing the void nucleation and growth as the primary failure mechanism.
- Wenqing Zhu
- , Zhi Li
- & Xiaoding Wei
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Article
| Open AccessPore evolution mechanisms during directed energy deposition additive manufacturing
Porosity is a key issue in additive manufacturing (AM). Here, the authors reveal the bubble evolution mechanisms including formation, coalescence, pushing, growth, entrainment, escape, and entrapment during directed energy deposition AM using in situ X-ray imaging and multiphysics modelling.
- Kai Zhang
- , Yunhui Chen
- & Peter D. Lee
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Article
| Open AccessToward stabilization of formamidinium lead iodide perovskites by defect control and composition engineering
The black phase formamidinium lead iodide perovskite (α-FAPbI3) undergoes an undesired transformation to a non-perovskite δ-phase, rendering it inactive. Here authors show the significant role of inherent iodine defects in accelerating phase transition kinetics and exacerbating α-FAPbI3 instability.
- Yuhang Liang
- , Feng Li
- & Rongkun Zheng
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| Open AccessExtracting accurate materials data from research papers with conversational language models and prompt engineering
Efficient data extraction from research papers accelerates science and engineering. Here, the authors develop an automated approach which uses conversational large language models to achieve high precision and recall in extracting materials data.
- Maciej P. Polak
- & Dane Morgan
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| Open AccessDifficulty in chirality recognition for Transformer architectures learning chemical structures from string representations
There has been limited research on how NLP models comprehend diverse chemical structures despite its popularity. Here, the authors examine the learning process of Transformer for chemical structures and show inherent issues for chirality recognition.
- Yasuhiro Yoshikai
- , Tadahaya Mizuno
- & Hiroyuki Kusuhara
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| Open AccessStructured information extraction from scientific text with large language models
Extracting scientific data from published research is a complex task required specialised tools. Here the authors present a scheme based on large language models to automatise the retrieval of information from text in a flexible and accessible manner.
- John Dagdelen
- , Alexander Dunn
- & Anubhav Jain
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Article
| Open AccessCa-dimers, solvent layering, and dominant electrochemically active species in Ca(BH4)2 in THF
Alternatives to lithium-ion electrochemistry present challenges due to undesirable phenomena at the electrode-electrolyte interface. Through simulations, the authors find that the performance of a calcium-based electrolyte is driven entirely by molecular-scale processes within approximately 1 nm of the electrode.
- Ana Sanz Matias
- , Fabrice Roncoroni
- & David Prendergast
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| Open AccessRipples in the bottom of the potential energy landscape of metallic glass
Little is known about how the states in glass are connected to each other. Here, the authors perform molecular dynamics simulation of relaxation in a prototypical metallic glass to show that the energy barriers separating these states are very low, and even be overcome by quantum fluctuations.
- Leo Zella
- , Jaeyun Moon
- & Takeshi Egami
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Article
| Open AccessHigh-throughput computational stacking reveals emergent properties in natural van der Waals bilayers
2D bilayers have recently attracted significant attention due to fundamental properties like interlayer excitons and interfacial ferroelectricity. Here, the authors report a density functional theory approach to identify 2586 stable homobilayer systems and calculate their stacking-dependent electronic, magnetic and vibrational properties.
- Sahar Pakdel
- , Asbjørn Rasmussen
- & Kristian S. Thygesen
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Article
| Open AccessAn energy-free strategy to elevate anti-icing performance of superhydrophobic materials through interfacial airflow manipulation
Currently, the anti-icing performance limitation of superhydrophobic materials is gradually approached without the assistance of an external field. Here, the authors propose a strategy of microdroplet movement manipulation induced by interfacial airflow for further improving the anti-icing performance.
- Jiawei Jiang
- , Yizhou Shen
- & Haifeng Chen
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Article
| Open AccessTowards near-term quantum simulation of materials
The use of NISQ devices for useful quantum simulations of materials and chemistry is still mainly limited by the necessary circuit depth. Here, the authors propose to combine classically-generated effective Hamiltonians, hybrid fermion-to-qubit mapping and circuit optimisations to bring this requirement closer to experimental feasibility.
- Laura Clinton
- , Toby Cubitt
- & Evan Sheridan
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Article
| Open AccessDirect bandgap emission from strain-doped germanium
The authors proposed a Silicon technology-compatible approach to convert Germanium from an indirect bandgap to a direct bandgap via doping. This is done to expand the lattice to produce tunable effective tensile strain, aiming towards the on-chip light sources.
- Lin-Ding Yuan
- , Shu-Shen Li
- & Jun-Wei Luo
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Article
| Open AccessMolecular understanding of the critical role of alkali metal cations in initiating CO2 electroreduction on Cu(100) surface
Alkali metal cations affect CO2 electroreduction performance. Here, the authors provide a comprehensive molecular understanding of the alkali metal cation effects on both CO2 activation and competing hydrogen evolution based on explicit solvation models.
- Zhichao Zhang
- , Hengyu Li
- & Jia Li
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Article
| Open AccessAccelerating process development for 3D printing of new metal alloys
Process development for 3D printing of new metal alloys can be time-consuming and variability in the printing outcome makes it even more challenging. Here, authors demonstrate an in-situ method using high-speed imaging and deep learning to accelerate the process design for a more consistent quality.
- David Guirguis
- , Conrad Tucker
- & Jack Beuth
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Article
| Open AccessHow solute atoms control aqueous corrosion of Al-alloys
Understanding the underlying mechanisms during corrosion is one of the grand key missions to improve the sustainability of the material world. Here, the authors combine atomic scale imaging and calculations to show how solute atoms react during aqueous corrosion of a multicomponent Al alloy.
- Huan Zhao
- , Yue Yin
- & Dierk Raabe
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Article
| Open AccessUnconventionally fast transport through sliding dynamics of rodlike particles in macromolecular networks
Transport of rodlike particles in macromolecular networks is relevant to various biological processes and technological applications, where thin rods have been mainly in focus. Here the authors investigate diffusion dynamics of thick rods in confinement media of macromolecular networks, and uncover dependence of translational diffusion upon rod length.
- Xuanyu Zhang
- , Xiaobin Dai
- & Li-Tang Yan
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Article
| Open AccessActive machine learning model for the dynamic simulation and growth mechanisms of carbon on metal surface
Understanding the surface growth mechanism of carbon nanostructures would help designing better catalysts. Here, the authors combine active machine learning force fields with time-stamped Monte Carlo methods, to dynamically predict carbon growth on metal surfaces.
- Di Zhang
- , Peiyun Yi
- & Hao Li
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Article
| Open AccessElectronic paddle-wheels in a solid-state electrolyte
Conduction in solid-state electrolytes composed of monatomic ions is found to be analogous to the paddle-wheel mechanism in molecular solid electrolytes, facilitated by rotational motion of lone pair electrons, helping unify understanding of mechanisms.
- Harender S. Dhattarwal
- , Rahul Somni
- & Richard C. Remsing
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Article
| Open AccessAnomalous temperature dependence of elastic limit in metallic glasses
It is still challenging to study the atomistic mechanism of inelastic deformation in metallic glasses owing to their amorphous structure. Here, the authors report an anomalous temperature dependence of the onset of plasticity in metallic glasses at low temperature.
- Yifan Wang
- , Jing Liu
- & Wei Cai
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Article
| Open AccessUltrafast entropy production in pump-probe experiments
Ultrafast spectroscopy enables characterization and control of non-equilibrium states. Here the authors introduce a stochastic thermodynamics approach to calculate entropy production in a material under ultrafast excitation, using ionic displacement data from time-resolved X-ray scattering experiments.
- Lorenzo Caprini
- , Hartmut Löwen
- & R. Matthias Geilhufe
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| Open AccessHow spin relaxes and dephases in bulk halide perovskites
Halide perovskites exhibit largely tunable spin-orbit interactions, and long carrier lifetimes, making this class of materials promising for spintronic applications. Here, Xu et al present first principles calculations to determine the spin lifetimes, and identify the dominant spin-relaxation and dephasing processes.
- Junqing Xu
- , Kejun Li
- & Yuan Ping
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| Open AccessA microscopic Kondo lattice model for the heavy fermion antiferromagnet CeIn3
Kondo materials exhibit extremely rich physics, from unconventional superconductivity to topological phases. Unfortunately, for a real material, direct solution of the Kondo lattice is practically impossible. Here, Simeth et al. present a tractable approach to this problem, showing how a multi-orbital periodic Anderson model can be reduced to a Kondo lattice model, and be applied to relevant materials and quantitatively validated with neutron spectroscopy.
- W. Simeth
- , Z. Wang
- & M. Janoschek
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Article
| Open AccessMulti-step nucleation pathway of C-S-H during cement hydration from atomistic simulations
The nucleation of calcium silicate hydrate is a crucial step in cement hydration, but is still a poorly understood process. Here the authors use atomistic simulations to study primary particles and their aggregation, revealing a potential C-S-H “basic building block”.
- Xabier M. Aretxabaleta
- , Jon López-Zorrilla
- & Hegoi Manzano
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Article
| Open AccessHigh-throughput ab initio design of atomic interfaces using InterMatch
Predicting properties at the interface of materials is crucial for advanced materials design. Here, the authors introduce a high-throughput computational framework, InterMatch, for predicting several properties of an interface by using the databases of individual bulk materials.
- Eli Gerber
- , Steven B. Torrisi
- & Eun-Ah Kim
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Article
| Open AccessSelf-activated superhydrophilic green ZnIn2S4 realizing solar-driven overall water splitting: close-to-unity stability for a full daytime
A superhydrophilic green hollow ZnIn2S4 was fabricated to realize unassisted photocatalytic overall water splitting. This work could provide an innovative aperture for efficient solar-driven green hydrogen production to achieve carbon neutrality.
- Wei-Kean Chong
- , Boon-Junn Ng
- & Siang-Piao Chai
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Article
| Open AccessCation-induced changes in the inner- and outer-sphere mechanisms of electrocatalytic CO2 reduction
The underlying mechanism of cation effects on CO2RR remains debated. Combining constrained density function theory, Marcus theory, and slow-growth sampling approaches, we resolve how cations modulate the inner- and outer-sphere pathways of CO2RR at solid-liquid interfaces.
- Xueping Qin
- , Heine A. Hansen
- & Marko M. Melander
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Article
| Open AccessDesign principles for sodium superionic conductors
By analyzing large materials database using computation, researchers identified key structural features and design principles for sodium superionic and discovered materials with improved ionic conductivity.
- Shuo Wang
- , Jiamin Fu
- & Yifei Mo
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Article
| Open AccessExploiting redundancy in large materials datasets for efficient machine learning with less data
Big data is crucial for machine learning, but the redundancies in the datasets are rarely studied. Here the authors reveal significant redundancy in large materials datasets, showing that up to 95% of data can be removed without impacting prediction accuracy.
- Kangming Li
- , Daniel Persaud
- & Jason Hattrick-Simpers
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Article
| Open AccessA computational model for structural dynamics and reconfiguration of DNA assemblies
Computational frameworks for structural dynamics are in continuous need of being developed. Here the authors present a a computational framework based on Langevin dynamics to analyze structural dynamics and reconfiguration of DNA assemblies, offering a rational method for designing responsive and reconfigurable DNA machines
- Jae Young Lee
- , Heeyuen Koh
- & Do-Nyun Kim
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Article
| Open AccessAn invertible, invariant crystal representation for inverse design of solid-state materials using generative deep learning
The lack of invertible and invariant crystal representations hinders the inverse design of crystals. Here the authors develop SLICES, an invertible and invariant representation, empowering property-driven inverse design of crystals using generative AI.
- Hang Xiao
- , Rong Li
- & Lei Wang
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Article
| Open AccessAutonomous and dynamic precursor selection for solid-state materials synthesis
Solid-state materials synthesis relies on effective precursor design. Here, the authors introduce an algorithm that combines ab-initio computations with insights gained from experimental outcomes to efficiently optimize the selection of precursors.
- Nathan J. Szymanski
- , Pragnay Nevatia
- & Gerbrand Ceder
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Article
| Open AccessWhat dictates soft clay-like lithium superionic conductor formation from rigid salts mixture
Soft clay-like superionic conductors are integral for realising all-solid-state batteries. Here the authors provide fundamental insights into how a soft clay-like Li-superionic conductor, and soft clays in general can be created from a rigid-salts mixture.
- Sunny Gupta
- , Xiaochen Yang
- & Gerbrand Ceder