Predictions on Atomic Structure of Ti1-xMoxC using Combined Approach of First-Principles Calculation and Cluster Expansion Method
- Predictions on Atomic Structure of Ti1-xMoxC using Combined Approach of First-Principles Calculation and Cluster Expansion Method
- 이승철; 이영수; 정우상; 최정혜
- binary transition metal carbide; first-principles calculation; cluster expansion method; ground state structure; (Ti1-xMox)C
- Issue Date
- Metals and Materials International
- VOL 15, NO 5, 797-801
- Recently, binary transition metal carbides such as (Ti1-xMox)C have attracted much attention for use in increasing
the strength of steels. This study aims to understand the ground state structure of various compositions of
that carbide. Using a combined approach of first-principles calculation and the cluster expansion method,
ground state structures of the compositions of TiC and MoC were determined. Only 29 symmetrically inequivalent
structures were sufficient to determine the ground state structures of (Ti1-xMox)C for the whole range
of the composition. The linear chains of solute atoms predicted by calculation were favored when the compositions
of MoC were between 20 at.% and 70 at.%. When the composition of MoC was 50 at.%, an alternating
layer of Ti and Mo formed along the <111> direction. This layered structure is expected to show peculiar
mechanical and electronic properties.
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