Computational methods articles within Nature Materials

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  • 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

  • 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

  • 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

  • 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

  • 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

  • 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

  • Feature |

    Charge carriers in metal halide perovskites seem to be only marginally affected by defect-related trap states. Filippo De Angelis and Annamaria Petrozza suggest that the key to this behaviour lies in the redox chemistry of halide defects.

    • Filippo De Angelis
    •  & Annamaria Petrozza

  • Feature |

    Claudine Katan, Aditya D. Mohite and Jacky Even discuss the possible impact of various entropy contributions (stochastic structural fluctuations, anharmonicity and lattice softness) on the optoelectronic properties of halide perovskite materials and devices.

    • Claudine Katan
    • , Aditya D. Mohite
    •  & Jacky Even

  • News & Views |

    A theoretical framework for the design of so-called perturbative metamaterials, based on weakly interacting unit cells, has led to the experimental demonstration of a quadrupole topological insulator.

    • Michel Fruchart
    •  & Vincenzo Vitelli

  • Article |

    A perturbative method is proposed for the systematic design of mechanical metamaterials, where each element of the discrete model is associated with individual geometric features of the metamaterial, through the weak interaction between the unit cells.

    • Kathryn H. Matlack
    • , Marc Serra-Garcia
    •  & Chiara Daraio

  • News & Views |

    Computer networks, trained with data from delayed-fluorescence materials that have been successfully used in organic light-emitting diodes, facilitate the high-speed prediction of good emitters for display and lighting applications.

    • Shuzo Hirata
    •  & Katsuyuki Shizu

  • Interview |

    Angelos Michaelides, Professor in Theoretical Chemistry at University College London (UCL) and co-director of the Thomas Young Centre (TYC), explains to Nature Materials the challenges in materials modelling and the objectives of the TYC.

    • David Ciudad

  • News & Views |

    Materials simulations have become a dominant force in the world of science and technology. The intellectual challenges lying ahead to sustain such a paradigm shift are discussed.

    • Nicola Marzari

  • Progress Article |

    Advanced microscopy techniques provide unique insight into a material's structure. This Progress Article discusses how the application of big, deep and smart data to image analysis might permit the design of materials with advanced functionality.

    • Sergei V. Kalinin
    • , Bobby G. Sumpter
    •  & Richard K. Archibald

  • Editorial |

    Density functional theory, invented half a century ago, now supplies one of the most convenient and popular shortcuts for dealing with systems of many electrons. It was born in a fertile period when theoretical physics stretched from abstruse quantum field theory to practical electrical engineering.

  • Letter |

    In addition to controlling the propagation of light, metamaterials have also received attention for controlling sound. Now, a device that can act as a broadband and omnidirectional acoustic cloak is experimentally demonstrated.

    • Lucian Zigoneanu
    • , Bogdan-Ioan Popa
    •  & Steven A. Cummer

  • Editorial |

    The Nobel Prize in Chemistry 2013 celebrates the use of computer simulations to model complex chemical systems using multiscale approaches. Taken in a broad sense, these ideas and techniques extend well beyond chemistry.

  • News & Views |

    In all likelihood, cheap and bright white organic light-emitting diodes will someday light up our homes. Three-dimensional models can now simulate the dynamics of charges and excitons governing the operation of these light sources and predict their performance with molecular precision.

    • Chris Groves

  • Article |

    The variety of electronic processes occurring within an organic light-emitting diode (OLED) make the prediction of their emission characteristics problematic. It is now shown that all the relevant processes occurring in a stacked OLED can be modelled down to the molecular scale, in turn leading to accurate emission profiles.

    • Murat Mesta
    • , Marco Carvelli
    •  & Peter A. Bobbert

  • Review Article |

    High-throughput computational approaches combining thermodynamic and electronic-structure methods with data mining and database construction are increasingly used to analyse huge amounts of data for the discovery and design of new materials. This Review provides an overall perspective of the field for a broad range of materials, and discusses upcoming challenges and opportunities.

    • Stefano Curtarolo
    • , Gus L. W. Hart
    •  & Ohad Levy

  • Letter |

    Determining crystal structures from diffraction experiments can be labour intensive and prone to errors. A hybrid approach combining experimental diffraction data, statistical symmetry information and first principles-based algorithmic optimization is now proposed to automatically solve crystal structures.

    • Bryce Meredig
    •  & C. Wolverton

  • Article |

    Developing capture materials and processes that reduce the energy required to separate carbon dioxide from flue gas in power plants is an important area of research. A computational approach to rank adsorbents for their performance in carbon dioxide capture and storage is now proposed, which will enable hundreds of thousands of zeolitic structures to be screened.

    • Li-Chiang Lin
    • , Adam H. Berger
    •  & Berend Smit

  • Letter |

    The self-assembly of colloidal particles functionalized with complementary DNA strands into crystalline structures has been hampered by kinetic trapping into disordered aggregates, which effectively limits the temperature window where crystallization occurs. A strategy to design DNA-functionalized colloids with a broadened crystallization window is now proposed, and is supported by theory and simulations.

    • Stefano Angioletti-Uberti
    • , Bortolo M. Mognetti
    •  & Daan Frenkel

  • News & Views |

    Self-assembled barrel-like DNA nanostructures carrying active payloads and pre-programmed with logic operations to reconfigure in response to cell-surface cues can trigger a variety of intracellular functions.

    • Johann Elbaz
    •  & Itamar Willner

  • Letter |

    Graphite remains stable at pressures higher than those of its equilibrium coexistence with diamond. This has proved hard to explain, owing to the difficulty in simulating the transition with accuracy. Ab initio calculations using a trained neural-network potential now show that the stability of graphite and the direct transformation of graphite to diamond can be accounted for by a nucleation mechanism.

    • Rustam Z. Khaliullin
    • , Hagai Eshet
    •  & Michele Parrinello

  • Letter |

    The energy and power density of lithium-ion batteries depends to a large extent on storing lithium by incorporation in the crystal structure of the cathode. The reason that LiFePo4 functions as a cathode at a reasonable rate is now explained theoretically by the availability of a single phase-transformation path at low overpotential.

    • Rahul Malik
    • , Fei Zhou
    •  & G. Ceder

  • Letter |

    Materials with zero refractive index show unusual waveguiding properties and, for example, can squeeze light through narrow passages. It is now suggested that such properties can also be realized in a non-metallic photonic crystal. Furthermore, such photonic crystals can also show a Dirac point in the band structure—offering further possibilities, such as guiding waves unperturbed around bends and obstacles.

    • Xueqin Huang
    • , Yun Lai
    •  & C. T. Chan

  • Article |

    The symmetries of crystals are an important factor in the understanding of their properties. The discovery of a new symmetry type, rotation-reversal symmetry, may lead to the discovery of new rotation-based phenomena, for example in multiferroic materials.

    • Venkatraman Gopalan
    •  & Daniel B. Litvin

  • Article |

    Computer simulations of nematic liquid crystals confined in bicontinuous porous geometries show that frustration and topology lead to multiple, metastable trajectories of defect lines that can be memorized on application of external fields. These topologically enabled metastable states could be exploited to optically functionalize orientationally ordered materials.

    • Takeaki Araki
    • , Marco Buscaglia
    •  & Hajime Tanaka

  • Article |

    Monte Carlo simulations are performed to study the assembly of polyhedrons into various mesophases and crystalline states. The formation of new liquid-crystalline and plastic-crystalline phases is predicted at intermediate volume fractions and, by correlating these results with particle anisotropy and rotational symmetry, guidelines for predicting phase behaviour are proposed.

    • Umang Agarwal
    •  & Fernando A. Escobedo

  • Letter |

    Actin filaments are a principal component of the cell cytoskeleton. Using micropatterning methods, physical influences on the growth of highly ordered actin structures are investigated. The spatial organization of actin nucleation sites is discovered to play an important role in establishing the architecture of actin networks.

    • Anne-Cécile Reymann
    • , Jean-Louis Martiel
    •  & Manuel Théry

  • News & Views |

    A new multiscale computational method that is capable of predicting solute strengthening of alloys without adjustable parameters may lead to the development of new engineering materials.

    • Aaron Beaber
    •  & William Gerberich

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