First-principles study on ferrite/TiC heterogeneous nucleation interface
First-principles study on ferrite/TiC heterogeneous nucleation interface
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铁素体/TiC异质形核界面的第一性原理研究
DOI：
10.1016/j.jallcom.2012.12.099
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发表时间：
2013-04
影响因子：
6.2
通讯作者：
Yang Qingxiang
中科院分区：
文献类型：
--
作者：
Guo Jing;Ren Xuejun;Yang Yulin;Yang Qingxiang
采用第一性原理密度泛函平面波超软赝势方法研究了铁素体（100）/TiC（100）的界面原子结构、成键特征、结合能和界面能。同时分析了TiC作为铁素体异质形核的有效性。结果表明，TiC的成键主要由C-2 p、C-2s和Ti-3d电子控制，具有较高的共价性。随着原子层数的增加，铁素体和TiC的界面能均迅速下降并逐渐稳定。TiC作为铁素体的异质形核有两种结合方式，即Fe原子在Ti原子上方（Ti端）和Fe原子在C原子上方（C端）。Ti末端的界面能大于C末端的界面能，这意味着对于C原子上方的Fe原子，TiC在其表面促进铁素体异质形核的能力大于Ti原子上方的Fe原子。
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.
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影响因子：
1.9
作者：
M. Tagawa;T. Kawasaki;C. Oshima;S. Otani;K. Edamoto;A. Nagashima
通讯作者：
M. Tagawa;T. Kawasaki;C. Oshima;S. Otani;K. Edamoto;A. Nagashima
DOI：
10.1016/0956-7151(94)90409-x
发表时间：
1994-09
期刊：
Acta Metallurgica Et Materialia
影响因子：
--
作者：
W. T. Kim;B. Cantor
通讯作者：
W. T. Kim;B. Cantor
影响因子：
6.2
作者：
M. Hakamada;K. Tajima;K. Yoshimura;Y. Chino;M. Mabuchi
通讯作者：
M. Hakamada;K. Tajima;K. Yoshimura;Y. Chino;M. Mabuchi
影响因子：
2.7
作者：
Fiorentini, V;Methfessel, M
通讯作者：
Methfessel, M
影响因子：
9.4
作者：
John R. Smith-;W. Zhang
通讯作者：
John R. Smith-;W. Zhang