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首页> 外文期刊>Annual Review of Materials Research >The Structure of Grain Boundaries in Strontium Titanate: Theory, Simulation, and Electron Microscopy
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The Structure of Grain Boundaries in Strontium Titanate: Theory, Simulation, and Electron Microscopy

机译：钛酸锶晶粒边界的结构：理论，模拟和电子显微镜

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摘要

We review a combination of theoretical and experimental techniques that have been applied to the study of grain boundaries in SrTiO_3, with particular attention to Σ3 and (100)-oriented grain boundaries. Electron microscopy, which includes high-resolution transmission and high-angle annular dark-field methods, is discussed, with successful applications to mapping atomic columns and testing theoretical models. Then, we compare and contrast different techniques of electron holography that may be used to map electrostatic potentials. Problems with the current methods of interpretation in holography and impedance spectroscopy are highlighted in an attempt to reconcile their respective estimates of electrostatic potentials at grain boundaries. Then, standard theoretical tools for the atomistic simulation of boundary structures are critically reviewed, which include classical potentials and density functional theory. A promising genetic algorithm for discovering low-energy grain boundary structures is described and tested. Finally, the synergy of experiment, theory, and simulation that is required to understand boundaries is demonstrated, and we identify major challenges to understanding multicomponent systems.
机译：我们回顾了理论和实验技术的组合，这些技术已应用于研究SrTiO_3中的晶界，尤其是针对Σ3和（100）取向的晶界。讨论了电子显微镜，其中包括高分辨率透射和大角度环形暗场方法，并成功地应用于映射原子柱和测试理论模型。然后，我们比较并对比了可用于绘制静电势的不同电子全息技术。当前的全息和阻抗谱解释方法存在问题，旨在调和各自在晶界的静电势估计。然后，对用于边界结构原子模拟的标准理论工具进行了严格审查，其中包括经典势能和密度泛函理论。描述和测试了发现低能晶界结构的有前途的遗传算法。最后，展示了理解边界所需的实验，理论和模拟的协同作用，并且我们确定了理解多组件系统的主要挑战。

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  • 来源
    《Annual Review of Materials Research》 |2010年第0期|P.557-599|共43页
  • 作者

    Sebastian von Alfthan; Nicole A. Benedek; Lin Chen; Alvin Chua; David Cockayne; Karleen J. Dudeck; Christian Elsaesser; Michael W. Finnis; Christoph T. Koch; Behnaz Rahmati; Manfred Ruehle; Shao-Ju Shih; Adrian P. Sutton;

  • 作者单位

    Laboratory of Computational Engineering, Helsinki University of Technology,Espoo FIN-02015, Finland;

    rnDepartment of Materials,Imperial College London,London SW7 2AZ, United Kingdom;

    rnDepartment of Physics, Imperial College London,London SW7 2AZ, United Kingdom;

    rnDepartment of Physics, Imperial College London,London SW7 2AZ, United Kingdom;

    rnDepartment of Materials, University of Oxford, Oxford OX1 3PH, United Kingdom;

    rnDepartment of Materials, University of Oxford, Oxford OX1 3PH, United Kingdom;

    rnIZBS, University of Karlsruhe, Karlsruhe 76131, Germany Fraunhofer Institute for Mechanics of Materials IWM, Freiburg 79108, Germany;

    rnDepartment of Materials,Imperial College London,London SW7 2AZ, United Kingdom Department of Physics, Imperial College London,London SW7 2AZ, United Kingdom;

    rnMax Planck Institute for Metals Research, Stuttgart 70S69, Germany;

    rnMax Planck Institute for Metals Research, Stuttgart 70S69, Germany;

    rnMax Planck Institute for Metals Research, Stuttgart 70S69, Germany;

    rnDepartment of Materials, University of Oxford, Oxford OX1 3PH, United Kingdom;

    rnDepartment of Physics, Imperial College London,London SW7 2AZ, United Kingdom;

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  • 正文语种 eng
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  • 关键词

    genetic algorithm; quaternion; HRTEM; HAADF; holography; interatomic potential;

    机译：遗传算法四元数HRTEM;HAADF;全息术原子间势;

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