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Ab Initio Calculations for Properties of Laves Phase V2m (M = Zr, Hf, Ta) Compounds
American Journal of Modern Physics
Volume 2, Issue 2, March 2013, Pages: 88-92
Received: Mar. 8, 2013; Published: Mar. 10, 2013
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T. Chihi, Laboratory for Elaboration of New Materials and Characterization (LENMC), University ofFerhat Abbas, Setif 1, 19000, Algeria
M. Fatmi, Research Unit on Emerging Materials (RUEM), University ofFerhat Abbas, Setif 1, 19000, Algeria; Laboratory of Physics and Mechanics of Metallic Materials (LP3M), University ofFerhat Abbas, Setif1, 19000, Algeria
B. Ghebouli, Laboratory of Studies Surfaces and Interfaces of Solids Materials, Department of Physics, Faculty of Sciences, University of Ferhat Abbas,Setif 1, 19000, Algeria
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A first-principles plane-wave pseudopotentials method based on the density functional theory (DFT), is used to investigate the structural, mechanic and electronic of Laves phase V2M (M = Zr, Hf, Ta) compounds. It is found that V2Hf is mechanically unstable because this compound do not satisfy the conditionC_11-C_12> 0 below 6.27 GPa, it becomes stable beyond this pressure, the bulk modulus B revealing the largest B values for V2Ta compound which are the stable ground state phases according to the total energies. Also there is a strong interaction between V and V, the interaction between M (M = Zr, Hf, Ta) and V is more strong and between M and M is the strongest.
AbInitio Calculation,Electronic Structure,StructuralProperties
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T. Chihi, M. Fatmi, B. Ghebouli, Ab Initio Calculations for Properties of Laves Phase V2m (M = Zr, Hf, Ta) Compounds, American Journal of Modern Physics. Vol. 2, No. 2, 2013, pp. 88-92. doi: 10.11648/j.ajmp.20130202.20
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