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Exploring stereographic surface energy maps of cubic metals via an effective pair-potential approach

机译：通过有效的双电势方法探索立方金属的立体表面能图

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摘要

A fast and efficient way to calculate and generate an accurate surface energy database (of more than several million surface energy data points) for all bcc and fcc metals is proposed based on an effective pair-wise-potential model. The accuracy of this model is rigorously tested and verified by employing density functional theory calculations, which shows good agreement within a mean absolute error of 0.03 eV/atom. The surface energy database generated by this model is then visualized and mapped in various ways; namely, the surface energy as a function of relative orientation, a orientation-dependent stereographic projection (the so-called Wulff net), and Gibbs-Wulff construction of the equilibrium crystal shape, for comparison and analysis. The Wulff nets (drawn with several million surface energy data points) provide us with characteristic surface energy maps of these cubic metals. In an attempt to explain the surface energy anomaly in bcc Li, we demonstrate how our effective-pair-potential-derived Wulff net can clearly discriminate the strong influence of the second- and third-nearest-neighbor bonds on the high-Miller-index surface energetics of bcc Li.
机译：基于有效的成对电位模型，提出了一种快速有效的方法来计算和生成所有bcc和fcc金属的精确表面能数据库（包含数百万个表面能数据点）。通过使用密度泛函理论计算，对该模型的准确性进行了严格的测试和验证，这在0.03 eV /原子的平均绝对误差内显示出良好的一致性。然后以各种方式可视化并绘制由该模型生成的表面能数据库。即，作为相对取向的函数的表面能，取向相关的立体投影（所谓的Wulff网）和平衡晶体形状的Gibbs-Wulff构造，用于比较和分析。沃夫夫网（绘制了数百万个表面能数据点）为我们提供了这些立方金属的特征性表面能图。为了解释bcc Li中的表面能异常，我们证明了有效对电位衍生的Wulff网络如何清楚地区分第二和第三近邻键对高米勒指数的强烈影响密件抄送李的表面能学。

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  • 来源
    《Physical review》 |2016年第3期|035434.1-035434.8|共8页
  • 作者

    Su-Hyun Yoo; Ji-Hwan Lee; Young-Kwang Jung; Aloysius Soon;

  • 作者单位

    Global E~3 Institute and Department of Materials Science and Engineering, Yonsei University, 120-749 Seoul, Korea, Department of Computational Materials Design, Max-Planck-Insitut fuer Eisenforschung GmbH, Max-Planck-Str. 1, D-40237 Duesseldorf, Germany;

    Global E~3 Institute and Department of Materials Science and Engineering, Yonsei University, 120-749 Seoul, Korea;

    Global E~3 Institute and Department of Materials Science and Engineering, Yonsei University, 120-749 Seoul, Korea;

    Global E~3 Institute and Department of Materials Science and Engineering, Yonsei University, 120-749 Seoul, Korea, School of Physics, University of Sydney, 2006 NSW, Australia;

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