Theory and computation articles within Nature Communications

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  • Article
    | Open Access

    Biosensors using ligand-receptor binding tend to operate under equilibrium conditions, but this can make real-time monitoring challenging. Here the authors provide a theoretical foundation for biosensing where ligand concentrations can be continuously measured without needing to reach equilibrium.

    • Nicolò Maganzini
    • , Ian Thompson
    •  & Hyongsok Tom Soh

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

  • Article
    | Open Access

    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

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