Theory and computation articles within Nature Materials

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  • Letter |

    The strong dependence of the magnetic properties on the growth conditions in (Ga, Mn)As has created the view that ferromagnetism is associated with an intrinsic inhomogeneity. Muon-spin-relaxation experiments now show that strong and homogeneous ferromagnetism is instead present in both insulating and metallic films.

    • S. R. Dunsiger
    • , J. P. Carlo
    •  & Y. J. Uemura

  • Article |

    Counterintuitively, the exceptional strength of silks comes from β-sheet nanocrystals in which the key molecular interactions are weak hydrogen bonds. Simulations now show that nanoconfinement effects make β-sheet nanocrystals the size of a few nanometres stiffer, stronger and tougher than larger ones. These effects can be exploited to create materials with superior mechanical properties.

    • Sinan Keten
    • , Zhiping Xu
    •  & Markus J. Buehler

  • Article |

    Efforts in predicting crystal structures from first principles have mainly focused on the bulk materials. A general approach based on a genetic algorithm is now proposed to simulate grain boundaries and heterophase interfaces in multicomponent systems. The efficiency of the approach is demonstrated in the case of grain boundaries in SrTiO3.

    • Alvin L.-S. Chua
    • , Nicole A. Benedek
    •  & Adrian P. Sutton

  • Article |

    As a liquid approaches its glass transition its dynamics slow down and simultaneously the material becomes more heterogeneous. A static structural heterogeneity, now shown to be widely present in glass-forming liquids, is suggested to be the origin of this dynamic heterogeneity that links structural parameters to the glass transition.

    • Hajime Tanaka
    • , Takeshi Kawasaki
    •  & Keiji Watanabe

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