Zr1-xAlxN纳米复合材料界面结合的X射线光谱和第一性原理计算研究
Interface Bonding of Zr1-xAlxN Nanocomposites Investigated by X-ray Spectroscopies and First Principles Calculations
摘要：
利用共振非弹性X射线散射/X射线发射和X射线吸收光谱研究了亚稳态Zr 1-xAlxN（x=0.0，0.12，0.26，0.40）薄膜沉积过程中相分离形成的ZrN-AlN纳米复合材料的电子结构、化学键和界面组分，并与包含轨道角动量末态跃迁的第一性原理计算进行了比较。实验光谱进行了比较与不同的界面板模型系统使用第一性原理的所有电子全势计算的核心状态处理完全相对论。如在这项工作中所示，体灵敏度和元素选择性的X射线光谱能够探测立方和六方晶体之间的界面处的对称性和轨道方向。我们展示了电子结构如何从局部八面体键对称的立方氮化锆，扭曲为更复杂的键合铝含量的增加。这导致在三种不同的键合起源于半共格界面与偏析的氮化锆和层状氮化铝纳米晶沉淀物。随着Al含量的增加，元素之间的化学位移和电荷转移增加，影响结合强度并增加电阻率。
英文摘要：
The electronic structure, chemical bonding and interface component in ZrN-AlN nanocomposites formed by phase separation during thin film deposition of metastable Zr1-xAlxN (x=0.0, 0.12, 0.26, 0.40) is investigated by resonant inelastic X-ray scattering/X-ray emission and X-ray absorption spectroscopy and compared to first-principles calculations including transitions between orbital angular momentum final states. The experimental spectra are compared with different interface-slab model systems using first-principle all electron full-potential calculations where the core states are treated fully relativistic. As shown in this work, the bulk sensitivity and element selectivity of X-ray spectroscopy enables to probe the symmetry and orbital directions at interfaces between cubic and hexagonal crystals. We show how the electronic structure develop from local octahedral bond symmetry of cubic ZrN that distorts for increasing Al content into more complex bonding. This results in three different kinds of bonding originating from semi-coherent interfaces with segregated ZrN and lamellar AlN nanocrystalline precipitates. An increasing chemical shift and charge transfer between the elements takes place with increasing Al content and affects the bond strength and increases resistivity.
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