Structural and elastic properties of ternary metal nitrides TixTa1-xN alloys: First-principles calculations versus experiments

Surface and Coatings Technology

Volumn 215, Issue , 2013, Pages 199-208

  Djemia, P ^a   Benhamida, M ^b   Bouamama, Kh ^b   Belliard, L ^c   Faurie, D ^a   Abadias, G ^d  

^a UNIVERSITÉ PARIS 13   (France)

^b FERHAT ABBAS UNIVERSITY   (Algeria)

^c INSTITUT DES NANOSCIENCES DE PARIS   (France)

^d UNIVERSITÉ DE POITIERS   (France)

Author keywords

Ab initio calculations; CPA; Elastic constants; Metastable phases; Transition metal nitrides; VCA

Indexed keywords

AB INITIO CALCULATIONS; BOWING PARAMETERS; BRILLOUIN LIGHT SCATTERING; COHERENT-POTENTIAL APPROXIMATION; CPA; DENSITY FUNCTIONAL PERTURBATION THEORY; DISORDERED ALLOY; DISORDERED STRUCTURES; ELASTIC PROPERTIES; EXCHANGE-CORRELATION POTENTIAL; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES PSEUDOPOTENTIAL CALCULATION; GENERALIZED GRADIENTS; METAL NITRIDES; ORBITALS; ORDERED ALLOYS; OUT-OF-PLANE; OUT-OF-PLANE SHEAR; PICOSECOND ULTRASONICS; POLYCRYSTALLINE; RANDOM ORIENTATIONS; ROCK-SALT STRUCTURE; SUPERCELL METHOD; TRANSITION METAL NITRIDES; VCA; VIRTUAL CRYSTAL APPROXIMATION; YOUNG MODULUS;

ALLOYS; CRYSTAL STRUCTURE; ELASTIC CONSTANTS; ELASTIC MODULI; GRADIENT METHODS; HOMOGENIZATION METHOD; LATTICE CONSTANTS; METASTABLE PHASES; STIFFNESS; TANTALUM COMPOUNDS; TIN; TITANIUM NITRIDE; TRANSITION METALS;

CALCULATIONS;

EID: 84872675808     PISSN: 02578972     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.surfcoat.2012.09.059     Document Type: Article

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