Ab-initio study of the structural, electronic, elastic and vibrational properties of the intermetallic Pd sub(3)V and Pt sub(3)V alloys in the L1 sub(2) phase

• Published in: Metals and materials international Vol. 20; no. 4; pp. 765 - 773
• Main Authors: Arikan, N, Iyigor, A, Candan, A, Oezduran, M, Karakoc, A, Uur, S, Uur, G, Bouhemadou, A, Bin-Omran, S, Guechi, N
• Format: Journal Article
• Language: English
• Published: 01.07.2014
• Subjects: Alloys; Debye temperature; Density; Density of states; Elastic anisotropy; Elastic constants; Electronics; Intermetallics
• ISSN: 1598-9623; 2005-4149
• DOI: 10.1007/s12540-014-4022-1

Pseudopotential plane-wave method based on density functional theory within the generalized gradient approximation for the exchange-correlation potential has been applied to study the structural, electronic, elastic and vibrational properties of the binary intermetallic Pd sub(3)V and Pt sub(3)V in the L1 sub(2) phase. The optimized lattice constant, bulk modulus and its pressure derivative, independent single-crystal elastic constants and elastic wave velocities in three different directions are evaluated and compared with the available experimental and theoretical data. The polycrystalline elastic parameters, hardness coefficient, elastic anisotropy, Debye temperature are estimated. The electronic band structure, electronic total and partial densities of states, and total magnetic moment of the Pd sub(3)V and Pt sub(3)V alloys are computed and analyzed in comparison with the existing theoretical and experimental findings. Phonon-dispersion curves and their corresponding total and projected densities of states were obtained for the first time using a linear-response in the framework of the density functional perturbation theory.