First-Principles Study of the Interfaces between Fe and Transition Metal Carbides
- First-Principles Study of the Interfaces between Fe and Transition Metal Carbides
- 박나영; 최정혜; 차필령; 정우상; 정순효; 이승철
- Interface; Density Functional Theory; Chemical Bond; Steel; Transition metal carbides
- Issue Date
- The Journal of Physical Chemistry C
- VOL 117, NO 1, 187-193
- 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.
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