Theory and computation articles within Nature Materials

Featured

  • Article |

    The emergence of chiral morphologies from achiral building blocks is not well understood. Deep learning-based interpretation provides representative models for the process of symmetry breaking and chiral development during the growth of gold nanoparticles.

    • Sang Won Im
    • , Dongsu Zhang
    •  & Ki Tae Nam

  • Article |

    Limited datasets hinder the accurate prediction of DNA origami structures. A data-driven and physics-informed approach for model training is presented using a graph neural network to facilitate the rapid virtual prototyping of DNA-based nanostructures.

    • Chien Truong-Quoc
    • , Jae Young Lee
    •  & Do-Nyun Kim

  • Feature |

    The materials modelling community is emerging as a champion for reproducible and reusable science. Aron Walsh discusses how FAIR databases, collaborative codes and transparent workflows are advancing this movement.

    • Aron Walsh

  • Letter |

    Plastic deformation requires the propagation of a kinked profile along dislocations. It is shown that each kink acts as a set of travelling thermal spikes, favouring the nucleation of supplementary kinks and long dislocation jumps that are observed experimentally.

    • Laurent Proville
    •  & Anshuman Choudhury

  • Research Briefing |

    The discovery of passivating agents for perovskite photovoltaics can be an arduous and time-consuming process. Now, a machine-learning model is reported that accelerates the selection of bifunctional pseudo-halide passivators. The identified pseudo-halide passivators were experimentally shown to enhance the performance of perovskite solar cells.

  • Article |

    Multi-metal and perovskite oxides are attractive as oxygen evolution electrocatalysts, and thus far the most promising candidates have emerged from experimental methodologies. Active-learning models supplemented by structural-characterization data and closed-loop experimentation can now identify a perovskite oxide with outstanding performance.

    • Junseok Moon
    • , Wiktor Beker
    •  & Bartosz A. Grzybowski

  • Article |

    Pseudo-halide anion engineering is an effective surface passivation strategy for perovskite-based optoelectronics but the large chemical space of molecules limits its potential. Here, the authors create a machine learning workflow to find optimized pseudo-halide anions, which are verified in devices with improved performances.

    • Jian Xu
    • , Hao Chen
    •  & Edward H. Sargent

  • Article |

    Extracting information about polymer network topology from mechanical properties alone remains challenging. Here the authors develop a forensic approach to quantify network structural information by analysing their nonlinear mechanics.

    • Andrey V. Dobrynin
    • , Yuan Tian
    •  & Sergei S. Sheiko

  • Article |

    A method to manipulate the dislocation motion via a non-mechanical field alone has remained elusive. Here, using in situ TEM, it is directly observed that dislocation motion can be controlled solely by an external electric field.

    • Mingqiang Li
    • , Yidi Shen
    •  & Yu Zou

  • Article |

    Alternative solid electrolytes with enhanced thermal and chemical stability are key for advancing lithium batteries. A soft solid electrolyte with improved stability and ionic conductivity, overcoming several limitations of conventional materials, is now reported.

    • Prabhat Prakash
    • , Birane Fall
    •  & Michael J. Zdilla

  • News & Views |

    An apparent quirk of mathematics draws on a symmetry and resolves the issue of how to determine the equilibrium shape of crystals of two-dimensional materials with asymmetric terminations.

    • Paul Erhart
    •  & J. Magnus Rahm

  • Review Article |

    This Review discusses recent progress in bioinspired nanocomposite design, emphasizing the role of hierarchical structuring at distinct length scales to create multifunctional, lightweight and robust structural materials for diverse technological applications.

    • Dhriti Nepal
    • , Saewon Kang
    •  & Hendrik Heinz

  • News & Views |

    As metal–organic frameworks move towards practical application, data for an expanded range of physical properties are needed. Molecular-level modelling and data science can play an important role.

    • Randall Q. Snurr

  • Article |

    Heat capacity of nanoporous materials is important for processes such as carbon capture, as this can affect process design energy requirements. Here, a machine learning approach for heat capacity prediction, trained on density functional theory simulations, is presented and experimentally verified.

    • Seyed Mohamad Moosavi
    • , Balázs Álmos Novotny
    •  & Berend Smit

  • Article |

    Laser additive manufacturing can be exploited to generate unique internally twinned nanoprecipitates in commercial titanium alloys, paving the way to fabricate ultrastrong metallic materials with intricate shapes for broad applications.

    • Yuman Zhu
    • , Kun Zhang
    •  & Aijun Huang

  • Letter
    | Open Access

    Negative capacitance (NC) is a promising route towards low-power electronics. Here, a theory clarifying the connection between NC and voltage amplification is presented, and it is predicted that incipient ferroelectric states that do not necessarily maximize NC can result in a tenfold voltage amplification.

    • Mónica Graf
    • , Hugo Aramberri
    •  & Jorge Íñiguez

  • Comment |

    Twentieth-century utopian visions of a space-age future have been eclipsed by dystopian fears of climate change and environmental degradation. Avoiding such grim forecasts depends on materials innovation and our ability to predict and plan not only their behaviour but also their sustainable manufacture, use and recyclability.

    • Philip Ball

  • Article |

    Solid-state ionic conduction is a key enabler of electrochemical energy storage and conversion. A quantitative framework for ionic conduction between atomistic and macroscopic timescales in β- and β″-aluminas is now proposed for ‘atoms-to-device’ multiscale modelling and optimization.

    • Andrey D. Poletayev
    • , James A. Dawson
    •  & Aaron M. Lindenberg

  • Article
    | Open Access

    Distinct electronic and optical properties emerge from quantum confinement in low-dimensional materials. Here, combining optical characterization and ab initio calculations, the authors report an unconventional excitonic state and bound phonon sideband in layered silicon diphosphide.

    • Ling Zhou
    • , Junwei Huang
    •  & Hongtao Yuan

  • Article |

    Slit-like nanochannels of pristine graphite and activated carbon, fabricated by van der Waals assembly of pristine or sculpted graphite crystals, enable comprehensive ionic response measurements and the systematic realization of their ion transport properties. These are attributed to optimal combinations of (mobile) surface charge and slippage effects at the channel wall surface in both pristine and activated nanochannels.

    • Theo Emmerich
    • , Kalangi S. Vasu
    •  & Lydéric Bocquet

  • News & Views |

    Mobile electrons dressed with the crystal electric field of localized f orbitals form a new type of quasiparticle in a rare-earth material with a devil’s staircase magnetic structure.

    • Jian-Xin Zhu

  • Article |

    Superionic lithium conductivity has only been observed in a few classes of materials, mostly in thiophosphates but rarely in oxides. Corner-sharing connectivity in an oxide crystal structure framework is now shown to promote superionic conductivity.

    • KyuJung Jun
    • , Yingzhi Sun
    •  & Gerbrand Ceder

  • Article |

    Superionic conductors present liquid-like ionic diffusivity with applications ranging from energy storage to thermoelectrics. A two-dimensional type I superionic conductor α-KAg3Se2 is now reported and should help to design other materials with tailored ionic conductivities and phase transitions.

    • Alexander J. E. Rettie
    • , Jingxuan Ding
    •  & Mercouri G. Kanatzidis

  • Review Article |

    Materials simulations are now ubiquitous for explaining material properties. This Review discusses how machine-learned potentials break the limitations of system-size or accuracy, how active-learning will aid their development, how they are applied, and how they may become a more widely used approach.

    • Pascal Friederich
    • , Florian Häse
    •  & Alán Aspuru-Guzik

  • Review Article |

    Simulations can be used to accelerate the characterization and discovery of materials. Here we Review how electronic-structure methods such as density functional theory work, what properties they can be used to predict and how they can be used to design materials.

    • Nicola Marzari
    • , Andrea Ferretti
    •  & Chris Wolverton

  • Perspective |

    This Perspective provides an overview of the different approaches used to understand the behaviour of materials at different length scales and timescales through computation, and outlines future challenges in the description of complex systems or ultrafast non-equilibrium behaviour.

    • Steven G. Louie
    • , Yang-Hao Chan
    •  & Diana Y. Qiu

  • Article |

    First-principles calculations reveal that hydrogen vacancies induce non-radiative losses in methylammonium lead iodide perovskites synthesized under iodine-poor conditions, whereas they are less detrimental in formamidinium-based hybrid perovskites.

    • Xie Zhang
    • , Jimmy-Xuan Shen
    •  & Chris G. Van de Walle

  • Article |

    Porous materials can absorb energy by water infiltration, but studies at industrially relevant high-rate intrusions are rare. Here, high-rate experiments are performed on ZIFs showing high energy storage capacity, while molecular simulations allow design rules to be formulated for absorption materials.

    • Yueting Sun
    • , Sven M. J. Rogge
    •  & Jin-Chong Tan

  • News & Views |

    Using group theory and first principles calculations, it is shown that an analogue of the Dzyaloshinskii–Moriya interaction that allows the antisymmetric exchange spin coupling in magnets exists in ferroelectrics.

    • Javier Junquera

  • Letter |

    A percolation theory of alloy passivation is developed accounting for selective dissolution and the quantity of metal dissolved during the primary passivation process, which provides a quantitative way for designing corrosion-resistant alloy compositions.

    • Yusi Xie
    • , Dorota M. Artymowicz
    •  & Karl Sieradzki

  • Article |

    High-entropy ceramics are solid solutions offering compositional flexibility and wide variety of applicability. High-entropy concepts are shown to lead to substantial performance improvement in cation-disordered rocksalt-type cathodes for Li-ion batteries.

    • Zhengyan Lun
    • , Bin Ouyang
    •  & Gerbrand Ceder

  • Article |

    The Dzyaloshinskii–Moriya interaction (DMI) enables coupling of magnetic spins and is responsible for non-collinear phenomena such as skyrmions. Here, using first-principles simulations and group theory analysis, it is demonstrated that an electric DMI exists and is analogous to the magnetic DMI.

    • Hong Jian Zhao
    • , Peng Chen
    •  & Laurent Bellaiche

  • Article |

    In contrast with conventional views, ultra-large-scale atomistic simulations show that the staged character of strain hardening of metals originates from crystal rotation, whereas the dislocation behaviours remain the same across all the stages.

    • Luis A. Zepeda-Ruiz
    • , Alexander Stukowski
    •  & Vasily V. Bulatov

  • Article |

    Merons are topological structures, but these have yet to be directly observed in ferroelectrics. Here, by epitaxially straining PbTiO3 on a SmScO3 substrate, electron microscopy and phase-field modelling allow the morphology and distribution of merons to be observed.

    • Y. J. Wang
    • , Y. P. Feng
    •  & X. L. Ma

  • Article |

    Radiation-induced segregation is widely observed in metals. Here it is discovered that radiation-induced segregation also occurs in a ceramic, with carbon atoms in silicon carbide segregating to the grain boundaries under irradiation.

    • Xing Wang
    • , Hongliang Zhang
    •  & Izabela Szlufarska

  • Article |

    The interstitial ordering in Fe–C alloys is shown to be stabilized by local anharmonicity in strain fields, which substantially reduces the critical C concentration for ordering. C segregation into extended defects predominates over ordering at low C concentrations but sharply decreases at high concentrations.

    • Xie Zhang
    • , Hongcai Wang
    •  & Jörg Neugebauer

  • Letter |

    The contribution of non-ideal mixing for the crystallization of supercooled mixtures of argon and krypton is reported, showing that this process is well described by classical crystal growth theories when such thermodynamics is considered.

    • Alexander Schottelius
    • , Francesco Mambretti
    •  & Robert E. Grisenti

  • Letter |

    Zeolites are industrially useful catalysts, but their synthesis is poorly understood and many predicted structures remain unsynthesized. Machine learning and graph theory are used respectively to mine the literature on zeolite transformations and to predict similar zeolite pairs that may easily be transformed into each other.

    • Daniel Schwalbe-Koda
    • , Zach Jensen
    •  & Rafael Gómez-Bombarelli

  • Article |

    It is believed that the strengthening of metals by formation of nanoscale grains or coherent twin boundaries is limited to a maximum strength. Here, using experiment and theory, it is shown that the fabrication of nanocrystalline-nanotwinned Ag with trace Cu results in a hardness beyond this limit.

    • Xing Ke
    • , Jianchao Ye
    •  & Frederic Sansoz

  • Article |

    The catalytic activity of metals supported on oxides depends on charge and oxidation states, but charge transfer at the interface is not well understood. A model investigating the dynamic charges and oxidation states of Pt/CeO2 single-atom catalysts now clarifies the nature of the active site.

    • Nathan Daelman
    • , Marçal Capdevila-Cortada
    •  & Núria López

  • News & Views |

    A comprehensive chemical space of potential inorganic ternary metal nitrides has been explored by computational methods as a guideline for their experimental synthesis and discovery.

    • Ralf Riedel
    •  & Zhaoju Yu

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