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

Title
First-Principles Study of the Interfaces between Fe and Transition Metal Carbides
Authors
박나영최정혜차필령정우상정순효이승철
Keywords
Interface; Density Functional Theory; Chemical Bond; Steel; Transition metal carbides
Issue Date
2013-01
Publisher
The Journal of Physical Chemistry C
Citation
VOL 117, NO 1, 187-193
Abstract
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 t2g local symmetry between Mo and its first nearest neighboring Fe atoms.
URI
http://pubs.kist.re.kr/handle/201004/44453
ISSN
19327447
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KIST Publication > Article
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