Ab initio study of the fcc-WC(1 0 0) surface and its interaction with cobalt monolayers

被引：8
|
作者：
Zavodinsky, V. G. [1 ]
机构：
[1] Russian Acad Sci, Far Eastern Branch, Khabarovsk Sci Ctr, Inst Mat, Khabarovsk 680042, Russia
来源：
APPLIED SURFACE SCIENCE | 2011年 / 257卷 / 08期
关键词：
Tungsten carbide; WC(100) surface; Cobalt monolayer; Ab initio calculations; WC-CO; PLASTIC-DEFORMATION; GRAIN-BOUNDARIES; PSEUDOPOTENTIALS; ENERGETICS; ENERGIES; EXCHANGE;
D O I：
10.1016/j.apsusc.2010.11.080
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The WC(1 0 0) surface has been studied by using ab initio methods of the density functional theory and pseudopotentials. Calculations have shown that surface and undersurface atoms move from their bulk positions. Namely, carbon atoms moved outward, while tungsten atoms moved inward. Five geometric cases for Co/WC(1 0 0) system were compared: (A) Co atoms are above C atoms; (B) Co atoms are above W atoms; (C) Co atoms are in the four-fold sites above WC pairs; (D and E) Co atoms are above the W-W-C and C-C-W three-fold sites, respectively - and the (A) case has been found to be energetically preferable. In all cases, Co layers have been found to be ferromagnetic. The densities of states for the bulk fcc-WC, the WC(1 0 0) surface, and the WC/Co system were compared. (C) 2010 Elsevier B. V. All rights reserved.
引用
收藏
页码：3581 / 3585
页数：5
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