First-principles study on ferrite/TiC heterogeneous nucleation interface

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[1] Yang, Jian
[2] Zhang, Pengfei
[3] Zhou, Yefei
[4] Guo, Jing
[5] Ren, Xuejun
[6] Yang, Yulin
[7] Yang, Qingxiang
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Yang, Q. (qxyang@ysu.edu.cn) | 1600年 / Elsevier Ltd卷 / 556期
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Interface atomic structure; bonding character; cohesive energy and interfacial energy of ferrite (1 0 0)/TiC (1 0 0) 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. © 2012 Elsevier B.V. All rights reserved;
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