Theory and computation articles within Nature Materials

Featured

  • 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

  • Article |

    Achieving a Li-ion conductivity in the solid state comparable to existing liquid electrolytes is challenging. A fundamental relationship between anion packing and ionic transport now reveals desirable structural attributes for Li-ion conductors.

    • Yan Wang
    • , William Davidson Richards
    •  & Gerbrand Ceder

  • Article |

    Despite similarities in crystallography and electronic structure in titanium and zirconium, it is shown that plasticity proceeds differently between the two, associated with differing dislocation configuration stability.

    • Emmanuel Clouet
    • , Daniel Caillard
    •  & David Rodney

  • News & Views |

    DNA spacing within hexagonal bundles of DNA and polycationic peptides correlates with interferon production in dendritic cells.

    • William M. Gelbart

  • News & Views |

    The folding of origami structures involves bending deformations that are not explicit in the crease pattern.

    • Talal Al-Mulla
    •  & Markus J. Buehler

  • News & Views |

    A theory explains the role of curvature in controlling wrinkle patterns on elastic shells.

    • Christian Santangelo

  • News & Views |

    Using a scanning tunnelling microscopy-based method it is now possible to get an atomistic-level description of the most probable binding and contact configuration for single-molecule electrical junctions.

    • Richard J. Nichols
    •  & Simon J. Higgins

  • Letter |

    A new orthorhombic allotrope of silicon, Si24, is demonstrated using a two-step synthesis. Its structure contains open channels and it possesses a quasidirect bandgap near 1.3 eV.

    • Duck Young Kim
    • , Stevce Stefanoski
    •  & Timothy A. Strobel

  • 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.

  • Article |

    At sufficiently low temperature, liquid water crystallizes into ices with cubic or hexagonal symmetry. A simulation study now shows that the nucleation of water into atomic stackings of cubic and hexagonal ices occurs through a metastable precursor phase with tetragonal symmetry, and that this scenario provides an explanation for the unusual pressure dependence of water’s homogeneous crystal-nucleation temperature.

    • John Russo
    • , Flavio Romano
    •  & Hajime Tanaka

  • 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 |

    Cells can sense their environment by applying and responding to mechanical forces, yet how these forces are transmitted through the cell's cytoskeleton is largely unknown. Now, a combination of experiments and computer simulations shows how forces applied to the cell cortex are synergistically shared by motor proteins and crosslinkers.

    • Andreas R. Bausch
    •  & Ulrich S. Schwarz

  • News & Views |

    The search for materials with colossal permittivity for use in capacitors has been met with limited success. A newly discovered co-doped titanium oxide material has an extremely high permittivity and negligible dielectric losses, and is likely to enable further scaling in electronic and energy-storage devices.

    • Christopher C. Homes
    •  & Thomas Vogt

  • Commentary |

    The challenge to link understanding and manipulation at the microscale to functional behaviour at the macroscale defines the frontiers of mesoscale science.

    • Sidney Yip
    •  & Michael P. Short

  • Letter |

    The nonlinear response of a weak electrolyte to an applied electric field is known as the Wien effect. This is now simulated on a lattice Coulomb gas, therefore providing a platform for investigating system-specific corrections to the firmly established theory accounting for it.

    • V. Kaiser
    • , S. T. Bramwell
    •  & R. Moessner

  • Article |

    The recent demonstration that highly disordered polymer films can transport charges as effectively as polycrystalline semiconductors has called into question the relationship between structural order and mobility in organic materials. It is now shown that, in high-molecular-weight polymers, efficient charge transport is allowed due to a network of interconnected aggregates that are characterized by short-range order.

    • Rodrigo Noriega
    • , Jonathan Rivnay
    •  & Alberto Salleo

  • Article |

    The relative displacement of conducting molecules influences their electronic coupling and therefore the charge-transport properties of organic thin films. Electron diffraction patterns now reveal the dominant lattice vibrational modes in organic semiconductors with subnanometre precision and help predict the electronic behaviour of these materials.

    • Alexander S. Eggeman
    • , Steffen Illig
    •  & Paul A. Midgley

  • News & Views |

    Experiments and simulations show that coherent twin boundaries, commonly believed to be perfect, are riddled with kinks and other defects.

    • Julia R. Greer

  • 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

  • Letter |

    Iridate materials are at present the focus of interest because the combination of strong spin–orbit effects and many-body electronic correlations makes their physics non-trivial. Now, the density of states of Sr3Ir2O7 is mapped out spatially using scanning tunnelling microscopy and spectroscopy, yielding insights into the influence of nanoscale heterogeneities on the electronic structure.

    • Yoshinori Okada
    • , Daniel Walkup
    •  & Vidya Madhavan

  • 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

  • News & Views |

    By efficiently exploring the huge variety of possible grain shapes, computer algorithms that mimic evolution make possible the design of grains that pack into configurations with the desired mechanical or structural properties.

    • Corey S. O'Hern
    •  & Mark D. Shattuck

  • News & Views |

    Open crystalline configurations self-assembled from colloids with sticky patches have recently been shown to be unexpectedly stable. A theory that accounts for the entropy of the colloids' thermal fluctuations now explains why.

    • Michael E. Cates

  • 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 |

    The crystallization of many minerals from solution has been shown to involve disordered precursors that agglomerate into an amorphous intermediate phase, a pathway that seems to contradict classical nucleation theory. It is now found that the crystallization of magnetite—a magnetic iron oxide with many bio- and nanotechnological applications—occurs classically from the accretion of precursors in the absence of amorphous intermediates.

    • Jens Baumgartner
    • , Archan Dey
    •  & Damien Faivre

  • Letter |

    How the shape of jammed particle packings influences their mechanical response is unknown except for specific cases. An algorithm that mutates the shapes of packings of bonded identical spheres to optimize the packing’s mechanical performance, and the experimental testing of the optimized shapes through three-dimensional printing, are now reported.

    • Marc Z. Miskin
    •  & Heinrich M. Jaeger

  • Letter |

    The design of open crystalline arrangements of colloidal particles with attractive patches has been hampered by the difficulty in exploring the full range of conceivable parameters both experimentally or with simulations. An analytical theory that explains the role of entropy in stabilizing open colloidal lattices and that predicts the conditions at which stable crystal structures of patchy particles form is now reported.

    • Xiaoming Mao
    • , Qian Chen
    •  & Steve Granick

  • News & Views |

    It has been shown that glasses prepared by physical vapour deposition have extraordinary stability. A computer algorithm that mimics such a process has now identified the optimal deposition temperature and the glasses' structural features.

    • Giorgio Parisi
    •  & Francesco Sciortino

  • Article |

    It has been suggested that the cytoplasm of living cells can be described as a porous elastic meshwork bathed in an interstitial fluid. Microindentation tests now show that intracellular water redistribution plays a fundamental role in cellular rheology and that at physiologically relevant timescales cellular responses to mechanical stresses are consistent with such a poroelastic model.

    • Emad Moeendarbary
    • , Léo Valon
    •  & Guillaume T. Charras

  • Article |

    Glasses with extraordinary kinetic stability have been made in the laboratory by physical vapour deposition. A computational algorithm that mimics such a deposition process now reveals that deposition at the temperature at which the configurational entropy vanishes leads to ultrastable glasses that are truly amorphous, pack uniformly and have energies that are equivalent to those of equilibrium supercooled liquids.

    • Sadanand Singh
    • , M. D. Ediger
    •  & Juan J. de Pablo

  • Letter |

    The dynamical properties of single-chain magnets are difficult to control experimentally. The demonstration of a scheme for switching individual spins optically now allows for the study and manipulation of dynamical processes in magnetic nanowires with comparative ease.

    • Eric Heintze
    • , Fadi El Hallak
    •  & Lapo Bogani

  • Letter |

    A critical component for chip-scale integrated photonics would be a non-reciprocal optical waveguide allowing light to travel in only one direction while reflecting it in the opposite one. Inspired by concepts of parity-time-symmetric quantum theories, a periodically modulated dielectric waveguide displaying unidirectional reflection is now demonstrated, reflecting light at telecom frequencies in only one direction.

    • Liang Feng
    • , Ye-Long Xu
    •  & Axel Scherer

Browse broader subjects

Browse narrower subjects

Browse Theory and computation across other nature.com journals