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通过团簇加连接原子模型研究了Ni-Al-Cr合金的近程序结构和物理特性. 以Al原子为中心, 其周围第一近邻的12个Ni原子作为壳层原子, 位于次近邻的Al原子和Cr原子作为连接原子, 即[Al-Ni 12]Al xCr 3–x, 其中 x= 0, 0.5, 1.0, 1.5, 2.0, 2.5. 形成能表明团簇加连接原子模型对应的结构比其他结构更稳定. 差分电荷密度显示了Ni, Al, Cr原子间的电荷密度转移主要聚集在Ni-Al和Ni-Cr之间, 说明Ni-Al和Ni-Cr之间比Al-Cr和Ni-Ni更容易成键. 能带结构显示了Ni-Al-Cr合金材料均具有导体性质, 且Ni-3d, Al-3p和Ni-3d, Cr-3d之间发生了明显杂化效应, 验证了Ni-Al和Ni-Cr之间存在较强的相互作用.
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关键词:
- Ni-Al-Cr合金/
- 团簇加连接原子模型/
- 差分电荷密度/
- 能带结构
The short range order and physical properties of Ni-Al-Cr alloys are studied by using the cluster-plus-glue-atom model. In the formula [Al-Ni 12]Al xCr 3–x, x= 0, 0.5, 1.0, 1.5, 2.0, 2.5, Al atom is selected as the center of cluster, then twelve Ni atoms which are arranged at the nearest neighboring sites constructe a cluster, and Al atoms and Cr atoms which are located at second neighboring sites are glue atoms. The results of formation energy show that the configurations of cluster-plus-glue-atoms model are more stable than the other configurations with all compositions. The results of difference charge density show that the charge density transfer of Ni-Al-Cr system is mainly accumulated between Ni and Al atoms or between Ni and Cr atoms. It means that Ni-Al and Ni-Cr are more easily bonded than Ni-Ni and Al-Cr. The electronic band structures indicate that Ni-Al-Cr alloy has conductor properties. The hybrid effects between Ni-3d and Al-3p or Ni-3d and Cr-3d are obvious, which verifies that there are strong interactions between Ni and Al atoms or between Ni and Cr atoms.-
Keywords:
- Ni-Al-Cr alloys/
- cluster-plus-glue-atom model/
- difference charge density/
- electronic band structure
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