Atomistic models articles within Nature

Featured

  • Article
    | Open Access

    Single-cycle terahertz pumps are used to impulsively trigger ionic hopping in battery solid electrolytes, probing ion transport at its fastest limit and demonstrating the connection between activated transport and the thermodynamics of information.

    • Andrey D. Poletayev
    • , Matthias C. Hoffmann
    •  & Aaron M. Lindenberg

  • Article
    | Open Access

    The authors develop a new oxide-dispersion-strengthened NiCoCr-based alloy using a model-driven alloy design approach and laser-based additive manufacturing, showing how such designs can provide superior compositions using far fewer resources than previous methods.

    • Timothy M. Smith
    • , Christopher A. Kantzos
    •  & John W. Lawson

  • Article
    | Open Access

    The discovery of graphite–diamond hybrid carbon, Gradia, which consists of graphite and diamond nanodomains interlocked through coherent interfaces, clarifies the long-standing mystery of how graphite turns into diamond.

    • Kun Luo
    • , Bing Liu
    •  & Yongjun Tian

  • Article
    | Open Access

    Atom-scale analysis of hydrogen and other elements at the grain boundaries of a 7xxx aluminium alloy shows that co-segregation of elements favours grain boundary decohesion, and that hydrogen embrittlement is prevented by strong partitioning into the second-phase particles.

    • Huan Zhao
    • , Poulami Chakraborty
    •  & Dierk Raabe

  • Article
    | Open Access

    The vibrational states emerging at the interface in oxide superlattices are characterized theoretically and at atomic resolution, showing the impact of material length scales on structure and vibrational response.

    • Eric R. Hoglund
    • , De-Liang Bao
    •  & James M. Howe

  • Article |

    A study describes the synthesis, structural characterization and formation mechanism of a paracrystalline state of diamond, adding an unusual form of diamond to the family of carbon-based materials.

    • Hu Tang
    • , Xiaohong Yuan
    •  & Huiyang Gou

  • Article |

    A diversity-oriented synthesis approach that yields a library of architecturally broad microporous polymers is used to develop structurally diverse polymer membranes with ion specificity and to screen their properties.

    • Miranda J. Baran
    • , Mark E. Carrington
    •  & Brett A. Helms

  • Article |

    Machine learning models enable atomistic simulations of phase transitions in amorphous silicon, predict electronic fingerprints, and show that the pressure-induced crystallization occurs over three distinct stages.

    • Volker L. Deringer
    • , Noam Bernstein
    •  & Stephen R. Elliott

  • Article |

    Atomic-resolution observations combined with simulations show that grain boundaries within elemental copper undergo temperature-induced solid-state phase transformation to different structures; grain boundary phases can also coexist and are kinetically trapped structures.

    • Thorsten Meiners
    • , Timofey Frolov
    •  & Christian H. Liebscher

  • Letter |

    The domain-wall structure and dynamics are found to enhance, rather than inhibit, the high-frequency performance of an intrinsically tunable material, obtaining ultralow loss and exceptional frequency selectivity.

    • Zongquan Gu
    • , Shishir Pandya
    •  & Jonathan E. Spanier

  • Article |

    Lithium-rich cathode materials in which manganese undergoes double redox could point the way for lithium-ion batteries to meet the capacity and energy density needs of portable electronics and electric vehicles.

    • Jinhyuk Lee
    • , Daniil A. Kitchaev
    •  & Gerbrand Ceder

  • Letter |

    The limits of dislocation-mediated metal plasticity are studied by using in situ computational microscopy to reduce the enormous amount of data from fully dynamic atomistic simulations into a manageable form.

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

  • Letter |

    Atomistic simulations reproduce experimental observations of transient frictional strengthening of graphene on an amorphous silicon substrate, an effect which diminishes as the number of graphene layers increases.

    • Suzhi Li
    • , Qunyang Li
    •  & Ju Li

  • Letter |

    Basal-plane dislocations, identified as fundamental defects in bilayer graphene by transmission electron microscopy and atomistic simulations, reveal striking size effects, most notably a pronounced buckling of the graphene membrane, which drastically alters the strain state and is of key importance for the material’s mechanical and electronic properties.

    • Benjamin Butz
    • , Christian Dolle
    •  & Erdmann Spiecker

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