Segregation of Cr impurities at bcc iron surfaces: First-principles calculations
Segregation of Cr impurities at bcc iron surfaces: First-principles calculations
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DOI：
10.1103/physrevb.78.113403
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发表时间：
2008-09-01
影响因子：
3.7
通讯作者：
Wachowicz, Elwira
中科院分区：
文献类型：
--
作者：
Kiejna, Adam;Wachowicz, Elwira
从第一性原理出发，研究了Cr杂质在四种低指数铁表面不同层的分凝。表面偏析强烈依赖于表面取向。对于计算单元中的单个Cr原子，发现Cr原子在外表面层中的配置是不利的。然而，对于较高的体相Cr浓度，预测的Cr富集的表面。表面层中Cr溶质原子的磁矩大大增加，并遵循Fe宿主原子观察到的趋势。
The segregation of Cr impurities placed in different layers at four low-index iron surfaces is studied from first principles in the dilute limit of Cr concentration. The surface segregation depends strongly on the surface orientation. For a single Cr atom in the computational cell, configurations with Cr atom in the outer surface layers are found to be unfavorable. However, for higher bulk Cr concentration, the Cr-enriched surfaces are predicted. The magnetic moment on the Cr-solute atoms in surface layers is much increased and follows the trend observed for the Fe-host atoms.