Predictions on Atomic Structure of Ti1-xMoxC using Combined Approach of First-Principles Calculation and Cluster Expansion Method

Title
Predictions on Atomic Structure of Ti1-xMoxC using Combined Approach of First-Principles Calculation and Cluster Expansion Method
Authors
이승철이영수정우상최정혜
Keywords
binary transition metal carbide; first-principles calculation; cluster expansion method; ground state structure; (Ti1-xMox)C
Issue Date
2009-10
Publisher
Metals and Materials International
Citation
VOL 15, NO 5, 797-801
Abstract
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.
URI
http://pubs.kist.re.kr/handle/201004/36470
ISSN
1598-9623
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KIST Publication > Article
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