First-Principles Study of the Interfaces between Fe and Transition Metal Carbides

被引：35

作者：

Park, Na-Young ^{[1
,2
]}

Choi, Jung-Hae ^{[3
]}

Cha, Pil-Ryung ^{[2
]}

Jung, Woo-Sang ^{[4
]}

Chung, Soon-Hyo ^{[4
]}

Lee, Seung-Cheol ^{[3
]}

机构：

[1] Korea Inst Sci & Technol, Computat Sci Res Ctr, Seoul 136791, South Korea

[2] Kookmin Univ, Sch Adv Mat Engn, Seoul 136702, South Korea

[3] Korea Inst Sci & Technol, Elect Mat Res Ctr, Seoul 136791, South Korea

[4] Korea Inst Sci & Technol, High Temp Energy Mat Ctr, Seoul 136791, South Korea

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2013年 / 117卷 / 01期

基金：

新加坡国家研究基金会;

关键词：

CARBON; MECHANISM; ADHESION; BEHAVIOR; FERRITE;

D O I：

10.1021/jp306859n

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 interface energies and electronic structures of the interfaces between BCC Fe and transition metal carbides have been investigated using first-principles calculations based on density functional theory. The effects of the composition and configuration of the carbides on the interface properties have been determined. It was shown that the Fe/TiC interface has the highest interface energy and the formation of complex carbides leads to a significant decrease in the interface energy. The complex carbide of (Ti0.5Mo0.5)C, which has Mo present at the interface, has been found to be the most stable. From the analysis of the density of states, the stability of the Mo-segregated (Ti0.5Mo0.5)C carbides has been revealed to be due to the hybridization of the d-orbitals in the t(2g) local symmetry between Mo and its first nearest neighboring Fe atoms.

引用

页码：187 / 193

页数：7

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