First-principles calculations on the electronic structure of TiC xN1-x, ZrxNb1-xC and HfC xN1-x alloys

Materials Chemistry and Physics

Volumn 91, Issue 1, 2005, Pages 108-115

  Zaoui, A ^a   Bouhafs, B ^a   Ruterana, P ^b  

^a UNIVERSITY OF SIDI BEL ABBES   (Algeria)

^b UNIVERSITÉ DE CAEN   (France)

Author keywords

Density functional theory; Elastic constants; Total energy calculations; Transition metal carbides and nitrides

Indexed keywords

APPROXIMATION THEORY; ELASTIC MODULI; ELECTRIC CHARGE; ELECTRONIC STRUCTURE; MOLECULAR STRUCTURE; PROBABILITY DENSITY FUNCTION; STOICHIOMETRY; TERNARY SYSTEMS;

ELASTIC CONSTANTS; FIRST-PRINCIPLES CALCULATIONS; TOTAL-ENERGY CALCULATIONS; TRANSITION-METAL CARBIDES; TRANSITION-METAL NITRIDES;

TRANSITION METAL ALLOYS;

EID: 13444274695     PISSN: 02540584     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.matchemphys.2004.10.056     Document Type: Article

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