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N. Arlkan,A.Iyigör,A. Candan,M. Özduran,A. Karakoç,S . U ur4,G. Ugur4,A. Bouhemadou,S. Bin-Omran,N. Guechi 대한금속·재료학회 2014 METALS AND MATERIALS International Vol.20 No.4
Pseudopotential plane-wave method based on density functional theory within the generalized gradientapproximation for the exchange-correlation potential has been applied to study the structural, electronic, elasticand vibrational properties of the binary intermetallic Pd3V and Pt3V in the L12 phase. The optimized latticeconstant, bulk modulus and its pressure derivative, independent single-crystal elastic constants and elasticwave velocities in three different directions are evaluated and compared with the available experimental andtheoretical data. The polycrystalline elastic parameters, hardness coefficient, elastic anisotropy, Debye temperatureare estimated. The electronic band structure, electronic total and partial densities of states, and totalmagnetic moment of the Pd3V and Pt3V alloys are computed and analyzed in comparison with the existingtheoretical and experimental findings. Phonon-dispersion curves and their corresponding total and projecteddensities of states were obtained for the first time using a linear-response in the framework of the densityfunctional perturbation theory.