Theory and computation articles within Nature Materials

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  • 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 |

    Hydrogen embrittlement in metals has proved problematic for designing strong and reliable structural materials. Direct molecular dynamics simulations now reveal a ductile-to-brittle transition caused by the suppression of dislocation emission at the crack tip due to the aggregation of hydrogen.

    • Jun Song
    •  & W. A. Curtin

  • Letter |

    The motion of dislocations under stress is a key process in crystal plasticity. The finding that at low temperatures differences between experiments and theoretical predictions of dislocation activation can be explained by quantum effects arising from crystal zero-point vibrations represents a significant advance in our understanding of plasticity.

    • Laurent Proville
    • , David Rodney
    •  & Mihai-Cosmin Marinica

  • 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 |

    Colloidal particles adsorbed at liquid interfaces are commonly assumed to be at equilibrium, but holographic microscopy experiments now reveal that microspheres bound to a water/oil interface may take months to equilibrate. The observed ageing dynamics agree with a model of thermally activated hopping of the particle/interface contact line over nanoscale surface defects, and have implications for understanding the interactions between adsorbed colloidal particles.

    • David M. Kaz
    • , Ryan McGorty
    •  & Vinothan N. Manoharan

  • Letter |

    Highly monodisperse silver polyhedral nanocrystals passivated with polymers are shown to behave as quasi-hard particles that self-assemble by sedimentation into millimetre-sized supercrystals, which correspond to the particles' three-dimensional densest packings. Monte Carlo simulations confirm the observed self-assembled structures, including an exotic structure for octahedra that is stabilized by depletion forces induced by an excess of polymer in solution.

    • Joel Henzie
    • , Michael Grünwald
    •  & Peidong Yang

  • Article |

    First-principles calculations show that water molecules at the surface of crystalline ice have high variability in their binding energies. Such an amorphous character of a crystalline surface is unusual, and for ice it is a result of electrostatic frustration and the relaxation of geometric constraints. The findings have consequences for ice catalysis, surface pre-melting and growth.

    • M. Watkins
    • , D. Pan
    •  & B. Slater

  • News & Views |

    The coarsening mechanism, by which larger droplets in a solid-state matrix consume smaller ones, can effectively be reversed in the case of core–shell precipitates, leading to a nearly monodisperse droplet size distribution.

    • Jeffrey J. Hoyt

  • Article |

    Increasing the energy density of lithium-ion batteries is crucial for consumer electronics and electric-vehicle applications. A polyanionic material that crystallizes in the triplite structure by substituting 5at.% of Mn for Fe in a fluorosulphate material now exhibits an enhanced potential of 3.90 V for the Fe2+/Fe3+ redox couple.

    • P. Barpanda
    • , M. Ati
    •  & J-M. Tarascon

  • Article |

    Angle-resolved photoemission spectroscopy is possibly the most widely used technique to probe the electronic structure of crystals. Unfortunately the technique is usually too sensitive to surface properties. It is now demonstrated that by using hard X-rays as the incident radiation it is possible to probe the electronic structure in the bulk.

    • A. X. Gray
    • , C. Papp
    •  & C. S. Fadley

  • Article |

    Colloidal suspensions often contain mixtures of particles that must be sorted by size or density, but the sediment structure resulting from polydisperse particles settling rapidly remains unclear. Bidisperse colloids with soft-sphere interactions are now shown to spontaneously arrange into two macroscopic layers after sedimentation.

    • César González Serrano
    • , Joseph J. McDermott
    •  & Darrell Velegol

  • 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

  • Article |

    The ability to withstand shear is one of the properties that distinguishes a solid from a liquid. The proposal of an elastic metamaterial that in one direction only supports compressional waves, and therefore is fluid-like, and in the other supports compressional as well as shear waves represents a hybrid between fluids and solids that may lead to new applications.

    • Yun Lai
    • , Ying Wu
    •  & Zhao-Qing Zhang

  • 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

  • Commentary |

    The high critical temperature and magnetic field in cuprates and Fe-based superconductors are not enough to assure applications at higher temperatures. Making these superconductors useful involves complex and expensive technologies to address many conflicting physics and materials requirements.

    • Alex Gurevich

  • 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

  • Letter |

    Because nanotubes are generally prepared from their constituent elements at high temperatures, it is difficult to control their size, shape and electronic states. A bottom-up approach for the room-temperature fabrication of an assembly of infinite square-prism-shaped nanotubes with high tunability, using metal ions and organic molecules as building blocks, is now reported.

    • Kazuya Otsubo
    • , Yusuke Wakabayashi
    •  & Hiroshi Kitagawa

  • 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 |

    The occupation of electronic orbitals on the surface and interface of oxide thin films and heterostructures is a key influence over their properties, including magnetism and superconductivity. A new spectroscopy technique now provides the first quantitative, spatially resolved data of orbital occupation in oxide structures.

    • Eva Benckiser
    • , Maurits W. Haverkort
    •  & Bernhard Keimer

  • Review Article |

    Single dopants in semiconductors have an atom-like electron-energy spectrum whose discrete character gives them the potential for applications such as quantum information or transistors. This Review describes the marked advances in the past decade towards observing, controllably creating and manipulating single dopants, as well as their application in devices.

    • Paul M. Koenraad
    •  & Michael E. Flatté

  • News & Views |

    Empty liquids and equilibrium gels have so far been only theoretical possibilities, predicted for colloids with patchy interactions. But evidence of both has now been found in Laponite, a widely studied clay.

    • Willem K. Kegel
    •  & Henk N. W. Lekkerkerker

  • Letter |

    Theoretical models of colloids with directional and anisotropic interactions have predicted the existence of both liquids with vanishing density, and arrested networks at equilibrium — that is, not undergoing phase separation. Experimental evidence of empty liquids and equilibrium gels is now provided for Laponite, a synthetic clay. These observations further our understanding of anisotropic interactions in colloidal suspensions.

    • Barbara Ruzicka
    • , Emanuela Zaccarelli
    •  & Francesco Sciortino

  • Letter |

    Ratchet systems can extract work from non-equilibrium processes. Yet present electronic ratchets only operate at cryogenic temperatures and generate low currents, which are clear limitations for their practical use. Now, organic electronic ratchets providing enough power to drive simple logic circuits at room temperature have been realized.

    • Erik M. Roeling
    • , Wijnand Chr. Germs
    •  & Martijn Kemerink

  • Letter |

    The only way diamond can be polished is by pressing it against small diamond crystals, but this works well only for certain crystallographic orientations. The details of this wear mechanism have now been uncovered in simulations that suggest wear occurs via a thin amorphous layer on the diamond surface.

    • Lars Pastewka
    • , Stefan Moser
    •  & Michael Moseler

  • Letter |

    Although crumpled sheets have large resistance to compression, little is known about the dynamical evolution of their three-dimensional spatial configurations. The formation of a network of ridges and vertices into which the energy is localized is now observed during dynamic crumpling under isotropic confinement.

    • Hillel Aharoni
    •  & Eran Sharon

  • 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

  • Editorial |

    The work by Roberto Car and Michele Parrinello on ab initio molecular dynamics published 25 years ago has had a huge impact on fundamental science and applications in a wide range of fields.

  • 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

  • Commentary |

    The ramifications of the Car–Parrinello method, a 25-year-old unified approach to computing properties of materials from first principles, have reached out well-beyond materials science.

    • Jürgen Hafner

  • Article |

    The mixing of metals to form alloys with enhanced properties has been known at least since the Bronze Age, although being able to predict their properties remains difficult. An analytical model using computational input is now able to quantitatively predict the mechanical properties of metal yield stress in solute-strengthened alloys.

    • Gerard Paul M. Leyson
    • , William A. Curtin
    •  & Christopher F. Woodward

  • Letter |

    Although density functional theory is widely used in surface science, it has a tendency to predict surfaces to be more stable than they actually are experimentally. Using a many-electron approach such as the random-phase approximation enables accurate surface and adsorption energies for carbon monoxide and benzene on metal surfaces to be determined.

    • L. Schimka
    • , J. Harl
    •  & G. Kresse

  • Letter |

    What happens to a crystal placed under a huge pressure? In the case of aluminium, it is now shown that the standard, low-pressure close-packed structure transforms into an open one, with incommensurate host–guest arrangement. The findings could have important implications for a wider range of elements.

    • Chris J. Pickard
    •  & R. J. Needs

  • Letter |

    Topological insulators have been predicted and recently demonstrated experimentally in a series of binary alloys. It is now show theoretically that about 50 Heusler compounds show features similar to those of the confirmed topological insulator HgTe, which considerably expands the possibility of realizing quantum topological phenomena.

    • Stanislav Chadov
    • , Xiaoliang Qi
    •  & Shou Cheng Zhang

  • News & Views |

    The prediction of interface structures is an uncertain and time-consuming task. A technique merging ab initio calculations with a genetic algorithm simplifies the process and provides suitable solutions of the atomic structures that would be hard to envisage a priori.

    • W. Craig Carter

  • Article |

    Despite recent advances in lithium batteries, fundamental issues of practical importance such as energy efficiency have not been adequately considered. A general model for the occurrence of inherent hysteretic behaviour in insertion storage systems containing multiple particles is now proposed.

    • Wolfgang Dreyer
    • , Janko Jamnik
    •  & Miran Gaberšček

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