期刊
APPLIED SURFACE SCIENCE
卷 314, 期 -, 页码 896-905出版社
ELSEVIER
DOI: 10.1016/j.apsusc.2014.06.179
关键词
DFT; beta-SiC/alpha-W interface; Stability; Interface energy; Electronic structure
类别
资金
- Natural Science Foundation of China [51271147, 51201134, 51201135]
- 111 Project of China [B08040]
The beta-SiC(111)/alpha-W(110) interfaces were studied by first-principles calculations based on density functional theory (DFT). The ideal work of adhesion (W-ad) and interface energy (gamma(int)) were calculated for six different interfacial structures, taking into account both Si- and C-terminations of beta-SiC(111) surfaces, and three different stacking sequences. The interfacial electronic structures including charge density distribution and difference, and density of states (DOS) were simulated to determine the nature of SiC/W bonding. The results show that the Si-terminated top-site interface is the most stable interface, yielding the highest W-ad and the lowest gamma(int). During the optimization, the Si-terminated top-site interface will transform into the center-site structure, resulting in the interaction among the interfacial W and Si atoms, and subinterfacial C atoms. In addition, the calculated interface energies show that an interdiffusion layer will form on the SiC/W interface. The experimental results also have verified the existence of an interdiffusion layer on the SiC/W interface in a CVD-SiC fiber. (C) 2014 Elsevier B.V. All rights reserved.
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