Theory and computation articles within Nature Communications

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  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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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