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First-principles study of the SiN_x/TiN(001) interface

机译：SiN_x / TiN（001）界面的第一性原理研究

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摘要

The structure of the SiN, tissue phase in superhard TiN/SiN, nanocomposites has been debated in the literature. We present a theoretical investigation of the possibility of crystalline and coherent (001) interfaces that satisfies the two necessary criteria, stability with respect to lattice vibrations as well as to variations in stoichiometry. It is found that one monolayer of Si tetrahedrally coordinated by N in a B3-like geometry embedded between B l -TiN(001) surfaces is both dynamically stable and thermodynamieally stable with respect to vacancy formation. However, with increasing layer thickness the B3-type structure becomes unstable with respect to Si vacancy formation. Instead we suggest that a tetragonal D0_(22)-like order of Si vacancies can stabilize the interface. These structures are in line with the experimental findings of the crystalline tissue phase which has coherent interfaces with TiN.
机译：在超硬TiN / SiN纳米复合材料中，SiN的组织相组织已经在文献中进行了辩论。我们提出了满足两个必要标准的晶格和相干（001）界面可能性的理论研究，即晶格振动的稳定性以及化学计量的变化。已经发现，在B 1 -TiN（001）表面之间嵌入的B 3样几何形状中，由N配位的Si四面体的一个单层在空位形成方面既动态稳定又热力学稳定。然而，随着层厚度的增加，B 3型结构相对于硅空位的形成变得不稳定。相反，我们建议Si空位的四角形D0_（22）阶可以稳定界面。这些结构与晶体组织相的实验结果一致，该组织与TiN具有连贯的界面。

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  • 来源
    《Physical review》 |2012年第10期|p.104106.1-104106.7|共7页
  • 作者

    Tobias Marten; Bjorn Ailing; Eyvaz I. Isaev; Hans Lind; Ferenc Tasnadi; Lars Hultman; Igor A. Abrikosov;

  • 作者单位

    Department of Physics, Chemistry and Biology (IFM), Linkoping University, SE-581 83 Linkoping, Sweden;

    Department of Physics, Chemistry and Biology (IFM), Linkoping University, SE-581 83 Linkoping, Sweden;

    Department of Physics, Chemistry and Biology (IFM), Linkoping University, SE-581 83 Linkoping, Sweden;

    Department of Physics, Chemistry and Biology (IFM), Linkoping University, SE-581 83 Linkoping, Sweden;

    Department of Physics, Chemistry and Biology (IFM), Linkoping University, SE-581 83 Linkoping, Sweden;

    Department of Physics, Chemistry and Biology (IFM), Linkoping University, SE-581 83 Linkoping, Sweden;

    Department of Physics, Chemistry and Biology (IFM), Linkoping University, SE-581 83 Linkoping, Sweden;

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