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Evolution of crystal structures in metallic elements

机译：金属元素中晶体结构的演变

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摘要

Crystal structures of metals are often treated as dense packing of atomic spheres.Face-centered cubic and hexagonal close-packed structures are favored in many metals.Long-period-stacking structures such as 9R are sometimes formed.However, nonclose packed structures such as body centered cubic and w are formed depending upon chemistry and process conditions.Even in metallic elements, it is a priori unknown how such closeonclose packed structures are formed and what are their interrelationships.In the present study we show a simple algorithm for automated searching of the phase-transition pathway based upon first-principles calculations, which is applied to systematically pursue the evolution of crystal structures.Following the present algorithm, dynamical stability and interrelationships of different structures generated from a simple cubic structure are revealed for seven metallic elements.Effects of pressure are examined as well.The powerfulness of the automated method to investigate the nature of the phase transition and to predict as-yet-unknown metastable structures is demonstrated.
机译：金属的晶体结构通常被视为原子球的致密堆积，许多金属偏向于面心立方和六角形密堆积结构，有时会形成长周期堆积结构（例如9R），而非密堆积结构例如体心立方和w的形成取决于化学和工艺条件。即使在金属元素中，也很难确定这种紧密/非紧密堆积的结构是如何形成的以及它们之间的相互关系。在本研究中，我们展示了一种简单的自动化算法根据第一性原理计算相变途径，将其用于系统地追踪晶体结构的演化。根据本算法，揭示了由简单立方结构产生的不同结构的动态稳定性和相互关系，涉及七个金属元素还检查了压力的影响。自动化方法进行调查的功能强大证明了相变的性质以及预测迄今未知的亚稳结构。

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  • 来源
    《Physical review》 |2013年第18期|184104.1-184104.6|共6页
  • 作者

    Atsushi Togo; Isao Tanaka;

  • 作者单位

    Center for Elements Strategy Initiative for Structure Materials (ESISM), Kyoto University, Sakyo, Kyoto 606-8501, Japan,Department of Materials Science and Engineering, Kyoto University, Sakyo, Kyoto 606-8501, Japan;

    Center for Elements Strategy Initiative for Structure Materials (ESISM), Kyoto University, Sakyo, Kyoto 606-8501, Japan,Department of Materials Science and Engineering, Kyoto University, Sakyo, Kyoto 606-8501, Japan,Nanostructures Research Laboratory,Japan Fine Ceramics Center, Atsuta,Nagoya 456-8587,Japan;

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  • 正文语种 eng
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  • 关键词

    structure of specific crystalline solids; statistical mechanics of lattice vibrations and displacive phase transitions;

    机译：特定结晶固体的结构;晶格振动和相变的统计力学;

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