Structure of solids and liquids articles within Nature Communications

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  • Article
    | Open Access

    PbFeO3 is part of a family of lead based perovskites with many intriguing properties; however, difficulties in synthesis have hampered investigation. Here, the authors present a detailed study of the structure of PbFeO3 observing unique charge ordering and spin orientation among the constituent ions.

    • Xubin Ye
    • , Jianfa Zhao
    •  & Youwen Long

  • Article
    | Open Access

    Water ice exhibits several hydrogen-ordered and disordered phases and it’s unclear if a disordered phase can transform into only one ordered phase. Here, the authors identify a partially hydrogen-ordered phase at high pressure, ice XIX, as the second hydrogen-ordered phase of ice VI beside ice XV.

    • Ryo Yamane
    • , Kazuki Komatsu
    •  & Hiroyuki Kagi

  • Article
    | Open Access

    Water ice exhibits several hydrogen-disordered phases that become ordered upon lowering the temperature, but ordering of ice VI, one of the main ice phases, is not well understood. Here the authors identify and structurally refine a partially hydrogen-ordered phase, ice XIX, obtained from ice VI, and observe its transition to its partially hydrogen-ordered sibling ice XV.

    • Tobias M. Gasser
    • , Alexander V. Thoeny
    •  & Thomas Loerting

  • Article
    | Open Access

    Nematic liquid crystal elastomers (N-LCE) have a slow relaxation, which can prevent their shape recovery. Here, the authors examine mechanical hysteresis in a series of main-chain N-LCE to understand how the inherent nematic order retards and arrests the equilibration.

    • Takuya Ohzono
    • , Kaoru Katoh
    •  & Eugene M. Terentjev

  • Article
    | Open Access

    Metallization of pure hydrogen via overlapping of electronic bands requires high pressure above 3 Mbar. Here the authors study the Ba-H system and discover a unique superhydride BaH12 that contains molecular hydrogen, which demonstrates metallic properties and superconductivity below 1.5 Mbar.

    • Wuhao Chen
    • , Dmitrii V. Semenok
    •  & Tian Cui

  • Article
    | Open Access

    The development of the all solid-state battery requires the formation of stable solid/solid interfaces between different battery components. Here the authors tailor the composition to form both electrolyte and anode from the same novel family of perovskites with shared crystal chemistry.

    • Marco Amores
    • , Hany El-Shinawi
    •  & Edmund J. Cussen

  • Article
    | Open Access

    Defect-free crystals showing the glassy trend of low thermal conductivity with a monotonic increase with temperature are desirable but rare. Here, the authors observe atomic tunneling associated with low and glass-like thermal conductivity in a hexagonal perovskite chalcogenide single-crystal BaTiS3.

    • Bo Sun
    • , Shanyuan Niu
    •  & Austin J. Minnich

  • Article
    | Open Access

    Layered Ruddlesden-Popper structure nickelates R4Ni3O10 (R = La,Pr) show an unusual metal-to-metal transition, but its origin has remained elusive for more than two decades. Here, the authors show that this transition results from intertwined density waves that arise from a coupling between charge and spin degrees of freedom

    • Junjie Zhang
    • , D. Phelan
    •  & J. F. Mitchell

  • Article
    | Open Access

    Metal-organic frameworks constitute a family of glass formers that is distinct from those that are polymeric, metallic, or inorganic. Here the authors show that they can be combined with different inorganic aluminophosphate glasses to produce a composite with mechanical properties intermediate between the two end-members.

    • Louis Longley
    • , Courtney Calahoo
    •  & Thomas D. Bennett

  • Article
    | Open Access

    The origin of dynamical slowdown in disordered materials remains elusive, especially in the absence of obvious structural changes. Boattini et al. use unsupervised machine learning to reveal correlations between structural and dynamical heterogeneity in supercooled liquids.

    • Emanuele Boattini
    • , Susana Marín-Aguilar
    •  & Laura Filion

  • Article
    | Open Access

    Atomistic simulations of phosphorus represent a challenge due to the element’s highly diverse allotropic structures. Here the authors propose a general-purpose machine-learning force field for elemental phosphorus, which can describe a broad range of relevant bulk and nanostructured allotropes.

    • Volker L. Deringer
    • , Miguel A. Caro
    •  & Gábor Csányi

  • Article
    | Open Access

    Hydrogen has multiple molecular phases which are challenging to explore computationally. The authors develop a machine-learning approach, learning from reference ab initio molecular dynamics simulations, to derive a transferable hierarchical force model that provides insight into high pressure phases and the melting line of H2.

    • Hongxiang Zong
    • , Heather Wiebe
    •  & Graeme J. Ackland

  • Article
    | Open Access

    The static and dynamic behavior of condensed phases residing on curved surfaces can be fundamentally different from their counterparts in Euclidean space. Singh et al. test several competing glass theories on colloidal liquids confined to the surface of a sphere and show they behave like 3D bulk liquids.

    • Navneet Singh
    • , A. K. Sood
    •  & Rajesh Ganapathy

  • Article
    | Open Access

    Glass materials are solid, like crystals, but lack long-range order, whilst the origin of their solidity remains elusive. Tong et al. show that the emergent solidity of glasses is induced by self-organization of percolation of force-bearing network appeared at the non-equilibrium glass transition upon cooling.

    • Hua Tong
    • , Shiladitya Sengupta
    •  & Hajime Tanaka

  • Article
    | Open Access

    The performance of a trained neural network may be biased even by generic features of its architecture. Yu et al. ask for the disordered lattice of atoms producing a certain wave localization and the network prefers to answer with power-law distributed displacements.

    • Sunkyu Yu
    • , Xianji Piao
    •  & Namkyoo Park

  • Article
    | Open Access

    Tessellation of self-assembling molecular building blocks is attractive for accessing metal-organic materials with geometric frustration, however such motifs are rare. Here the authors use ytterbium(II) as a five-vertex node to assemble an Archimedean tessellation in a bulk, molecule-based material.

    • Laura Voigt
    • , Mariusz Kubus
    •  & Kasper S. Pedersen

  • Article
    | Open Access

    Exploring nucleation processes of gallium by molecular simulation is extremely challenging due to its structural complexity. Here the authors demonstrate a neural network potential trained on a multithermal–multibaric DFT data for the study of the phase diagram of gallium in a wide temperature and pressure range.

    • Haiyang Niu
    • , Luigi Bonati
    •  & Michele Parrinello

  • Article
    | Open Access

    Oxide ion conductors are an exciting class of materials with applications in various domains. Here, the authors show that Dion–Jacobson Phases are a structure supporting high O2− mobility. The bulk conductivity of CsBi2Ti2NbO10−δ even exceeds that of YSZ, offering new possibilities in electrolyte discovery.

    • Wenrui Zhang
    • , Kotaro Fujii
    •  & Masatomo Yashima

  • Article
    | Open Access

    In metals, dendrite orientation during crystal growth has been hypothesized to be affected by compositional additions. Here, the authors combine molecular dynamics and experiments in the aluminium-samarium system to prove solute atoms can affect dendrite orientation via interfacial energy changes.

    • Lei Wang
    • , Jeffrey J. Hoyt
    •  & Chad W. Sinclair

  • Article
    | Open Access

    While metallic glasses are expected to have tunable structures, these have rarely been demonstrated. Here, the authors combine temperature and pressure to show a two-way structural tuning in rare earth-based metallic glasses beyond the nearest-neighbor atomic shells.

    • Hongbo Lou
    • , Zhidan Zeng
    •  & Qiaoshi Zeng

  • Article
    | Open Access

    The glass-forming materials exhibit dynamical slowing down together with spatial heterogeneity at microscales, but their origin remains debated. Tong and Tanaka show that this phenomenon can be unified based on a structural order parameter capable of detecting subtle ordering in instantaneous liquid states.

    • Hua Tong
    •  & Hajime Tanaka

  • Article
    | Open Access

    The coarsening of amorphous metallic nanoparticles remains poorly understood. Here, the authors combine high resolution microscopy and atomistic simulations to show the disordered structure of amorphous nanoparticles makes them coarsen faster than crystalline ones.

    • Yuan Tian
    • , Wei Jiao
    •  & Mingwei Chen

  • Article
    | Open Access

    In homoepitaxial crystal growth, four established modes describe atom deposition on a single crystal surface. Here the authors present a model that shows that, for each adatom growth mode, there exists an analogous but inverse version for vacancy growth. This also applies to combined growth.

    • Marcel J. Rost
    • , Leon Jacobse
    •  & Marc T. M. Koper

  • Article
    | Open Access

    Soft porous crystals hold big promise as functional nanoporous materials due to their stimuli responsive flexibility. Here, molecular dynamics simulations reveal a new type of spatial disorder in mesoscale crystals that helps to understand the size-dependency of their phase transition behavior.

    • Sven M. J. Rogge
    • , Michel Waroquier
    •  & Veronique Van Speybroeck

  • Article
    | Open Access

    Understanding the structural changes in disordered non-equilibrium materials is important for their processing, yet it remains experimentally challenging to follow the dynamics. Here, Choe et al. image the first-order like transition from crystal to liquid in a model molecular system adsorbed on graphene by tracking individual molecules in real time.

    • Jeongheon Choe
    • , Yangjin Lee
    •  & Kwanpyo Kim

  • Article
    | Open Access

    Quasicrystals differ from traditional incommensurate structures because they have non-crystallographic rotational symmetries. Here the authors introduce a scheme to produce metallic-mean quasicrystals in two dimensions with 6-fold rotational symmetry that can be seen as approximant to periodic tilings.

    • Joichiro Nakakura
    • , Primož Ziherl
    •  & Tomonari Dotera

  • Article
    | Open Access

    Stable periodic structures can be difficult to obtain in a liquid crystal compared to a solid due to the energetic instability of the former. Here the authors present a technique to fabricate quasicrystalline structures of graphene oxide liquid crystals which have high stability.

    • Yanqiu Jiang
    • , Fan Guo
    •  & Chao Gao

  • Article
    | Open Access

    A common feature of many transition metal materials is global symmetry breaking at low temperatures. Here the authors show that such materials are characterized by fluctuating symmetry-lowering distortions that exist pre-formed in higher temperature phases with greater average symmetry.

    • E. S. Bozin
    • , W. G. Yin
    •  & S. J. L. Billinge

  • Article
    | Open Access

    The directed self-assembly (DSA) of block copolymers (BCPs) has shown great promise in fabricating customized two-dimensional (2D) geometries at the nano- and mesoscale. Here, the authors report the discovery of spontaneous symmetry breaking and superlattice formation in DSA of BCP.

    • Yi Ding
    • , Karim R. Gadelrab
    •  & Alfredo Alexander-Katz

  • Article
    | Open Access

    The inner core of the Earth is formed of a crystalline solid which is mostly composed of iron. Here, the authors use molecular dynamics methods to show that the crystalline structure of the inner core may have a viscosity close to that of liquid iron, despite being a solid.

    • Anatoly B. Belonoshko
    • , Jie Fu
    •  & Maurizio Mattesini

  • Article
    | Open Access

    It was previously shown that chiral structures can be formed from achiral bent-shaped mesogens. Here the authors observe hierarchical chiral structures with coupling of chirality at different levels in a system with achiral constituents.

    • Mirosław Salamończyk
    • , Nataša Vaupotič
    •  & Ewa Gorecka

  • Article
    | Open Access

    Lead halide perovskites have unique electronic properties that depend on the crystal’s anharmonicity. Dielectric solvation theories, developed for molecules dissolved in polar liquids, are shown here to reproduce the temperature behavior of carrier solvation in the electronic spectra, implying strongly anharmonic lattice dynamics.

    • Yinsheng Guo
    • , Omer Yaffe
    •  & Louis E. Brus

  • Article
    | Open Access

    Imaging electrostatic field around individual atoms or defective areas in monolayer 2D materials is crucial to understand their structural coordination. Here, the authors report local changes in specific atomic bonds and provide in-depth structural information of complex defective monolayer MoS2 and WS2 systems by 4D STEM.

    • Shiang Fang
    • , Yi Wen
    •  & Jamie H. Warner

  • Article
    | Open Access

    Molecular systems are predicted to transform into atomic solids and be metallic at high pressure; this was observed for the diatomic elements iodine and bromine. Here the authors access the higher pressures needed to observe the dissociation in chlorine, through an incommensurate phase, and provide evidence for metallization.

    • Philip Dalladay-Simpson
    • , Jack Binns
    •  & Ross T. Howie

  • Article
    | Open Access

    Experimental structural insight into hydration shells around nanoparticles is challenging. Here the authors use X-ray scattering and pair distribution function analysis to reveal interatomic distances in the very first adsorbed water layer as well as extended restructured layers out to 15 Å, with a bulk-like signature.

    • Sabrina L. J. Thomä
    • , Sebastian W. Krauss
    •  & Mirijam Zobel

  • Article
    | Open Access

    Conventional crystal growth models assume crystals grow into a structure-less liquid, even though liquid metals have shown evidence of structural ordering. Here, the authors show crystal growth can be influenced by the presence of thermodynamically unstable local structural order in the liquid.

    • Yujun Xie
    • , Sungwoo Sohn
    •  & Judy J. Cha

  • Article
    | Open Access

    Exploring the role of structural defect is essential to understand the exotic quantum spin phenoma in rare earth pyrochlores. Here the authors show oxygen vacancies can stabilise the spin liquid phase and reveal the ferromagnetic ground state when oxygen vacancies are eliminated in Yb2Ti2O7.

    • D. F. Bowman
    • , E. Cemal
    •  & J. P. Goff

  • Article
    | Open Access

    Iron oxides prevail in the deep Earth, at extreme pressures and temperatures, with different stoichiometries than in ambient conditions. Here, high-pressure synchrotron X-ray spectroscopic measurements reveal the oxidation states of Fe and O in iron superoxide, shedding light on the puzzling chemistry of iron and oxygen in the deep Earth

    • Jin Liu
    • , Qingyang Hu
    •  & Wendy L. Mao

  • Article
    | Open Access

    The nature of the vibrational modes of amorphous solids is of fundamental interest, but assessing them is challenging due to very long equilibrium times involved. Wang et al. numerically model the localized low-frequency vibrational modes in glasses and show the sensitivity of their populations to glass stability.

    • Lijin Wang
    • , Andrea Ninarello
    •  & Elijah Flenner

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