Predictions on atomic structures of Ti1-xMoxC using combined approach of first-principles calculation and the cluster expansion method

Metals and Materials International

Volumn 15, Issue 5, 2009, Pages 797-801

  Lee, Seung Cheol ^a   Lee, Young Su ^a   Jung, Woo Sang ^a   Choi, Jung Hae ^a  

^a Korea Institute of Science and Technology   (South Korea)

Author keywords

(ti1 xmox)c; Binary transition metal carbide; Cluster expansion method; First principles calculation; Ground state structures

Indexed keywords

BINARY ALLOYS; CALCULATIONS; CARBIDES; ELECTRONIC PROPERTIES; GROUND STATE; TITANIUM CARBIDE; TRANSITION METALS;

ALTERNATING LAYERS; CLUSTER EXPANSION METHOD; FIRST-PRINCIPLES CALCULATION; GROUND-STATE STRUCTURES; LAYERED STRUCTURES; LINEAR CHAIN; MECHANICAL AND ELECTRONIC PROPERTIES; TRANSITION METAL CARBIDE;

STRUCTURE (COMPOSITION);

EID: 70450277419     PISSN: 15989623     EISSN: None     Source Type: Journal    
DOI: 10.1007/s12540-009-0797-2     Document Type: Article

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