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First-principles calculation of W/WC interface: Atomic structure, stability and electronic properties

机译：W / WC接口的第一性原理计算：原子结构，稳定性和电子性质

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摘要

The structural, adhesive, and electronic properties of alpha-W(1 1 0)/alpha-WC(0 0 0 1) interfaces are studied by first-principles calculation based on density functional theory (DFT). Six different W/WC interface geometries are considered in this study, including two terminations of WC(0 0 0 1) surface, and each of them involves three different stacking sequences. It is demonstrated that whatever stacking sequence is, the interfacial separations of C-terminated interfaces decrease after optimization, and the lateral movement of the interfacial W atoms will bring three nearest neighbor C atoms around it. Therefore, the C-terminated interfaces are stable geometries, and yield larger adhesion energy, W-ad. Using several analytic techniques including charge density distribution and its difference, and density of states, we characterized the electronic properties and determined the interfacial bonding of W-terminated hollow-site interface to be of metallic nature while the interfacial bonding of C-terminated hollow-site interface to be of a mixed covalent-ionic nature. (C) 2014 Elsevier B.V. All rights reserved.
机译：通过基于密度泛函理论（DFT）的第一原理计算研究了alpha-W（1 1 0）/ alpha-WC（0 0 0 1）界面的结构，粘合和电子性能。在这项研究中考虑了六个不同的W / WC接口几何形状，包括WC（0 0 0 1）表面的两个终结点，每个终结点都涉及三个不同的堆叠序列。结果表明，无论堆叠顺序如何，优化后的C末端界面的界面间距都会减小，并且界面W原子的横向运动将在其周围带来三个最近的C原子。因此，C端接的界面是稳定的几何形状，并产生较大的粘附能W-ad。使用包括电荷密度分布及其差和状态密度在内的多种分析技术，我们表征了电子性能，并确定了W端空心位点界面的界面键具有金属性质，而C端空心位点的界面键具有金属性质。位界面具有混合的共价离子性质。 （C）2014 Elsevier B.V.保留所有权利。

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  • 来源
    《Applied Surface Science》 |2015年第1期|205-211|共7页
  • 作者

    Jin Na; Yang Yanqing; Luo Xian; Liu Shuai; Xiao Zhiyuan; Guo Pengfei; Huang Bin;

  • 作者单位

    Northwestern Polytech Univ, State Key Lab Solidificat Proc, Xian 710072, Peoples R China;

    Northwestern Polytech Univ, State Key Lab Solidificat Proc, Xian 710072, Peoples R China;

    Northwestern Polytech Univ, State Key Lab Solidificat Proc, Xian 710072, Peoples R China;

    Northwestern Polytech Univ, State Key Lab Solidificat Proc, Xian 710072, Peoples R China;

    Northwestern Polytech Univ, State Key Lab Solidificat Proc, Xian 710072, Peoples R China;

    Northwestern Polytech Univ, State Key Lab Solidificat Proc, Xian 710072, Peoples R China;

    Northwestern Polytech Univ, State Key Lab Solidificat Proc, Xian 710072, Peoples R China;

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  • 正文语种 eng
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  • 关键词

    Density functional theory; W/WC interface; Atomic structure; Adhesion energy; Electronic properties;

    机译：密度泛函理论;W / WC界面;原子结构;黏附能;电子性质;

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