期刊
JOURNAL OF ALLOYS AND COMPOUNDS
卷 556, 期 -, 页码 160-166出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jallcom.2012.12.099
关键词
First-principles study; Ferrite; TiC; Interfacial energy; Heterogeneous nuclei
资金
- Program for National Nature Science Foundation of China [51271163]
- Key Project of Science and Technology of Hebei Province [09215106D]
Interface atomic structure, bonding character, cohesive energy and interfacial energy of ferrite (100)/TiC (100) were studied using a first-principles density functional plane-wave ultrasoft pseudopotential method. Meanwhile, the effectiveness of TiC as the heterogeneous nuclei of ferrite was analyzed. The results indicated that, TiC bonding is dominated by the C-2p, C-2s and Ti-3d electrons, which exhibits high covalency. With increase of the atomic layers, the interfacial energies of ferrite and TiC are both declined rapidly and stabilized gradually. There are two binding modes for TiC as the heterogeneous nuclei of ferrite, which are Fe atoms above the Ti atoms (Ti-termination) and Fe atoms above the C atoms (C-termination). Interfacial energy of the Ti-termination is larger than that of the C-termination, which means that for Fe atoms above the C atoms, the ability of TiC promotes ferrite heterogeneous nucleation on its surface is larger than that for Fe atoms above the Ti atoms. (C) 2012 Elsevier B.V. All rights reserved.
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