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Title: The first principle study of Ni{sub 2}ScGa and Ni{sub 2}TiGa

We computed the electronic structure, elastic moduli, vibrational properties, and Ni{sub 2}TiGa and Ni{sub 2}ScGa alloys in the cubic L2{sub 1} structure. The obtained equilibrium lattice constants of these alloys are in good agreement with available data. In cubic systems, there are three independent elastic constants, namely C{sub 11}, C{sub 12} and C{sub 44}. We calculated elastic constants in L2{sub 1} structure for Ni{sub 2}TiGa and Ni{sub 2}ScGa using the energy-strain method. The electronic band structure, total and partial density of states for these alloys were investigated within density functional theory using the plane-wave pseudopotential method implemented in Quantum-Espresso program package. From band structure, total and projected density of states, we observed metallic characters of these compounds. The electronic calculation indicate that the predominant contributions of the density of states at Fermi level come from the Ni 3d states and Sc 3d states for Ni{sub 2}TiGa, Ni 3d states and Sc 3d states for Ni{sub 2}ScGa. The computed density of states at Fermi energy are 2.22 states/eV Cell for Ni{sub 2}TiGa, 0.76 states/eV Cell for Ni{sub 2}ScGa. The vibrational properties were obtained using a linear response in the framework at the density functional perturbation theory. For the alloys, the resultsmore » show that the L2{sub 1} phase is unstable since the phonon calculations have imagine modes.« less
Authors:
 [1] ;  [2] ;  [3] ; ;  [4]
  1. Ahi Evran Üniversitesi Fen Edebiyat Fakültesi Fizik Bölümü, Kırşehir (Turkey)
  2. Yüksek Lisans Öğrencisi, Kırşehir (Turkey)
  3. Ahi Evran Üniversitesi Eğitim Fakültesi İlköğretim Bölümü, Kırşehir (Turkey)
  4. Ahi Evran Üniversitesi Merkezi Araştırma Laboratuvarı, Kırşehir (Turkey)
Publication Date:
OSTI Identifier:
22307923
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1618; Journal Issue: 1; Conference: ICCMSE 2014: International conference on computational methods in science and engineering 2014, Athens (Greece), 4-7 Apr 2014; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; CUBIC LATTICES; DENSITY FUNCTIONAL METHOD; ELASTICITY; ELECTRONIC STRUCTURE; EQUILIBRIUM; EV RANGE; FERMI LEVEL; GALLIUM ALLOYS; LATTICE PARAMETERS; NICKEL ALLOYS; PERTURBATION THEORY; PHONONS; POTENTIALS; STRAINS; TITANIUM ALLOYS; WAVE PROPAGATION; YOUNG MODULUS