Theory and computation articles within Nature

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  • 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

    DEED captures the balance between entropy gains and costs, allowing the correct classification of functional synthesizability of multicomponent ceramics, regardless of chemistry and structure, and provides an array of potential new candidates, ripe for experimental discoveries.

    • Simon Divilov
    • , Hagen Eckert
    •  & Stefano Curtarolo

  • Article
    | Open Access

    An autonomous laboratory, the A-Lab, is presented that combines computations, literature data, machine learning and active learning, which discovered and synthesized 41 novel compounds from a set of 58 targets after 17 days of operation.

    • Nathan J. Szymanski
    • , Bernardus Rendy
    •  & Gerbrand Ceder

  • Article
    | Open Access

    A protocol using large-scale training of graph networks enables high-throughput discovery of novel stable structures and led to the identification of 2.2 million crystal structures, of which 381,000 are newly discovered stable materials.

    • Amil Merchant
    • , Simon Batzner
    •  & Ekin Dogus Cubuk

  • Article
    | Open Access

    Accuracy of free-energy calculations can be improved by constructing an experimental benchmark for solid–solid free-energy differences, quantifying statistical errors for the computed free energies and placing both hydrate and anhydrate crystal structures on the same energy landscape.

    • Dzmitry Firaha
    • , Yifei Michelle Liu
    •  & Marcus A. Neumann

  • Article
    | Open Access

    Analysis of a large dataset of scanning transmission X-ray microscopy images of carbon-coated lithium iron phosphate nanoparticles shows that the heterogeneous reaction kinetics of battery materials can be learned from such videos pixel by pixel.

    • Hongbo Zhao
    • , Haitao Dean Deng
    •  & Martin Z. Bazant

  • 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 |

    By combining large-scale first-principles GW-BSE calculations and micro-reflection spectroscopy, the nature of the exciton resonances in WSe2/WS2 moiré superlattices is identified, highlighting non-trivial exciton states and suggesting new ways of tuning many-body physics.

    • Mit H. Naik
    • , Emma C. Regan
    •  & Steven G. Louie

  • 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 |

    Model patchy colloids with directional bonding are designed that assemble into icosahedral quasicrystals through the propagation of an icosahedral network of bonds and may be realized using DNA origami particles.

    • Eva G. Noya
    • , Chak Kui Wong
    •  & Jonathan P. K. Doye

  • 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 |

    Aluminium- and gallium-doped iron compounds show a large anomalous Nernst effect owing to a topological electronic structure, and their films are potentially suitable for designing low-cost, flexible microelectronic thermoelectric generators.

    • Akito Sakai
    • , Susumu Minami
    •  & Satoru Nakatsuji

  • 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

  • Article |

    Topological materials are thought to be scarce, but an algorithm that diagnoses nontrivial topology in nonmagnetic materials finds the opposite: more than 30 per cent of the 26,688 materials studied are topological.

    • Tiantian Zhang
    • , Yi Jiang
    •  & Chen Fang

  • Article |

    Inspired by the enhanced mechanical strength of microstructured metals, damage-tolerant architected materials are developed in which the internal structure is granular, with different regions having different lattice orientations.

    • Minh-Son Pham
    • , Chen Liu
    •  & Jedsada Lertthanasarn

  • 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 lowest-energy exciton state in caesium lead halide perovskite nanocrystals is shown to be a bright triplet state, contrary to expectations that lowest-energy excitons should always be dark.

    • Michael A. Becker
    • , Roman Vaxenburg
    •  & Alexander L. Efros

  • 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 |

    Zirconium nanoparticles introduced into aluminium alloy powders control solidification during 3D printing, enabling the production of crack-free materials with strengths comparable to the corresponding wrought material.

    • John H. Martin
    • , Brennan D. Yahata
    •  & Tresa M. Pollock

  • Letter |

    Molecular dynamics simulations of the Pb(Mg1/3,Nb2/3)O3–PbTiO3 relaxor reveal a multi-domain state analogous to the slush state of water that provides an explanation for the unusual properties of relaxors.

    • Hiroyuki Takenaka
    • , Ilya Grinberg
    •  & Andrew M. Rappe

  • 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 |

    Molecular dynamics simulations of 90° domain walls in PbTiO3 are used to construct a nucleation-and-growth-based analytical model that quantifies the dynamics of many types of domain walls in various ferroelectrics, suggesting intrinsic domain-wall motion as a universal mechanism for ferroelectric switching.

    • Shi Liu
    • , Ilya Grinberg
    •  & Andrew M. Rappe

  • Letter |

    The self-assembly of colloidal particles into hollow micrometre-scale capsules is achieved through the combination of anisotropic particle morphology, deformable surface ligands that re-distribute on binding and the mutual attraction between particles, suggesting a design strategy for colloidal self-assembly

    • Chris H. J. Evers
    • , Jurriaan A. Luiken
    •  & Willem K. Kegel

  • Letter |

    Failed chemical reactions are rarely reported, even though they could still provide information about the bounds on the reaction conditions needed for product formation; here data from such reactions are used to train a machine-learning algorithm, which is subsequently able to predict reaction outcomes with greater accuracy than human intuition.

    • Paul Raccuglia
    • , Katherine C. Elbert
    •  & Alexander J. Norquist

  • Letter |

    Ab initio calculations are used to determine the contribution of quantum fluctuations to the crystal structure of the high-pressure superconducting phase of H3S and D3S; the quantum nature of the proton is found to fundamentally change the superconducting phase diagram of H3S.

    • Ion Errea
    • , Matteo Calandra
    •  & Francesco Mauri

  • Letter |

    Nanoscale radiative heat transfer between both dielectric and metal surfaces separated by gaps as small as two nanometres is characterized by large gap-dependent heat transfer enhancements that are accurately modelled by the theoretical framework of fluctuational electrodynamics and has important implications for technological design.

    • Kyeongtae Kim
    • , Bai Song
    •  & Pramod Reddy

  • Letter |

    Zero-temperature quantum phase transitions and their associated quantum critical points are believed to underpin the exotic finite-temperature behaviours of many strongly correlated electronic systems, but identifying the microscopic origins of these transitions can be challenging and controversial; Keller et al. (see also the related paper by Iftikhar et al.) show how such behaviours can be engineered into nanoelectronic quantum dots, which permit both precise experimental control of the quantum critical behaviour and its exact theoretical characterization.

    • A. J. Keller
    • , L. Peeters
    •  & D. Goldhaber-Gordon

  • 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

  • Letter |

    Quantum mechanical calculations reveal a surprising strain-stiffening phenomenon in two crystalline solids, one of which is cementite, a precipitate found in carbon steels.

    • Chao Jiang
    •  & Srivilliputhur G. Srinivasan

  • News & Views |

    A method has been developed to compute the precise quantum-mechanical properties of certain insulators. This approach avoids the uncertainties that are intrinsic to predictions made using existing approaches. See Article p.365

    • Paul R. C. Kent

  • Article |

    Recent developments that reduce the computational cost and scaling of wavefunction-based quantum-chemical techniques open the way to the successful application of such techniques to a variety of real-world solids.

    • George H. Booth
    • , Andreas Grüneis
    •  & Ali Alavi

  • News & Views |

    A method has been developed for predicting the stability and elasticity of certain alloys for millions of atomic configurations of the materials. This approach should help to identify materials with optimized properties. See Letter p.740

    • Gus L. W. Hart

  • Letter |

    An exotic two-dimensional electron gas (2DEG) forms at oxide interfaces based on SrTiO3, but the precise nature of the 2DEG has remained elusive. In a systematic study using angle-resolved photoemission spectroscopy (ARPES), new insights into the electronic structure of the 2DEG are obtained. The findings shed light on previous observations in SrTiO3-based heterostructures and suggest that different forms of electron confinement at the surface of SrTiO3 lead to essentially the same 2DEG.

    • A. F. Santander-Syro
    • , O. Copie
    •  & M. J. Rozenberg

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