Predictions on atomic structures of Ti1−xMoxC using combined approach of first-principles calculation and the cluster expansion method (original) (raw)

Metals and Materials International, 2009

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

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