Theoretical calculations on the adhesion, stability, electronic structure, and bonding of Fe/WC interface
Theoretical calculations on the adhesion, stability, electronic structure, and bonding of Fe/WC interface
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Fe/WC界面附着力、稳定性、电子结构和键合的理论计算
DOI：
10.1016/j.apsusc.2011.01.072
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发表时间：
2011-04-15
影响因子：
6.7
通讯作者：
Yi, Dawei
中科院分区：
文献类型：
--
作者：
Li, Yefei;Gao, Yimin;Yi, Dawei
采用第一性原理计算研究了Fe/WC界面的结合力、稳定性、电子结构和键合。最佳的堆积顺序是HCP结构，即Fe原子延续体相WC的自然堆积顺序。对于两种不同的HCP堆积界面（C-HCP和W-HCP），优化的Fe/WC界面的粘附功分别为9.7Jm（-2）和5.1Jm（-2）。界面对金属Fe和陶瓷WC电子结构的影响主要集中在界面的第一层和第二层。C-HCP界面共价性强，W-HCP界面以金属键为主。界面处Fe原子的磁矩在两个界面处都有所降低。界面能的计算为Fe/WC复合材料优异的磨损性能提供了理论依据。此外，本文还基于密立根布居数方法讨论了界面原子的化学成键性质。(C)2011年爱思唯尔B。V.保留所有权利。
The adhesion, stability, electronic structure, and bonding of Fe/WC interfaces were studied using first-principles calculations. The preferred stacking sequence is HCP structure that Fe atoms continue the natural stacking sequence of the bulk WC. For two different interfaces with HCP stacking geometry (C-HCP and W-HCP), the work of adhesion of the optimized Fe/WC interfaces are 9.7 Jm(-2) for C-HCP and 5.1Jm(-2) for W-HCP, respectively. The effects of the interface on the electronic structures of both the metal Fe and ceramic WC are mainly localized within the first and second layers of the interface. C-HCP interface has strong covalency and W-HCP interface is dominated by metallic bonds. The magnetic moments of Fe atoms at interface are decreased in both interfaces. Calculations of the interfacial energies provide theoretical evidence for the excellent wear behaviors of Fe/WC composites. Besides, the chemical bonding properties for the interfacial atoms are also discussed in this paper based on Milliken population method. (C) 2011 Elsevier B. V. All rights reserved.