Calculation of the surface energy of bcc-metals with the empirical electron theory
Calculation of the surface energy of bcc-metals with the empirical electron theory
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DOI：
10.1016/j.apsusc.2009.06.002
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发表时间：
2009-07-30
影响因子：
6.7
通讯作者：
Li, Zhi-Lin
中科院分区：
文献类型：
--
作者：
Fu, Bao-Qin;Liu, Wei;Li, Zhi-Lin
我们使用基于经验电子理论（EET）的悬挂键分析方法（DBAM）建立了体心立方金属（如V、Cr、Fe、Nb、Mo、Ta和W）低指数表面的表面能数据库。并对新的表面能模型作了简要介绍。在一级近似下，计算结果与实验值和其它理论值符合较好。计算的表面能显示出较强的各向异性。正如我们预测的那样，密排（110）的表面能是所有指数表面中最低的。研究还发现，悬挂键电子密度和共价键的空间分布对不同折射率表面的表面能有很大的影响。这种新的表面能计算方法为表面科学现象模型的建立提供了良好的基础，并可推广到更多的金属、合金、陶瓷等材料的表面能计算中，因为EET能提供丰富的价电子结构信息。(C)2009年爱思唯尔B。V.保留所有权利。
We have used the dangling bond analysis method (DBAM) based on the empirical electron theory (EET) to establish a database of surface energy for low index surfaces of the bcc-metals such as V, Cr, Fe, Nb, Mo, Ta, and W. And a brief introduction of the new surface energy models will be presented in this paper. Under the first-order approximation the calculated results are in agreement with experimental and other theoretical values. And the calculated surface energy shows a strong anisotropy. As we predicted, the surface energy of the close-packed (110) is the lowest one of all index surfaces. It is also found that the dangling bond electron density and the spatial distribution of covalent bonds have a great influence on surface energy of various index surfaces. The new calculation method for the research of surface energy provides a good basis for models of surface science phenomena, and the model may be extended to the surface energy estimation of more metals, alloys, ceramics, and so on, since abundant information about the valence electronic structure (VES) can be generated from EET. (C) 2009 Elsevier B. V. All rights reserved.