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

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• 作者：Na-Young Park ; Jung-Hae Choi ; Pil-Ryung Cha ; Woo-Sang Jung ; Soon-Hyo Chung ; Seung-Cheol Lee
• 刊名：The Journal of Physical Chemistry C
• 出版年：2013
• 出版时间：January 10, 2013
• 年：2013
• 卷：117
• 期：1
• 页码：187-193
• 全文大小：385K
• 年卷期：v.117,no.1(January 10, 2013)
• ISSN：1932-7455

文摘

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 (Ti_0.5Mo_0.5)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 (Ti_0.5Mo_0.5)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.