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2014 | 125 | 1 | 54-59
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First-Principles Study of the Structural, Elastic, and Mechanical Properties of Ni_3Ga Compound under Pressure

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EN
There was employed the density functional theory plane-wave pseudopotential method with local density approximation and generalized gradient approximation to investigate the structural, elastic and mechanical properties of the intermetallic compound Ni_3Ga. The calculated equilibrium lattice constant and bulk modulus are in good agreement with the experimental values. The elastic constants were determined from a linear fit of the calculated stress-strain function according to Hooke's law. From the elastic constants, the bulk modulus B, anisotropy factor A, shear modulus G, Young's modulus E and Poisson's ratio υ for Ni_3Ga compound are obtained. Our results for the bulk modulus B, anisotropy factor A, shear modulus G, Young's modulus E and Poisson's ratio υ are consistent with the experimental values. The sound velocities and the Debye temperature are also predicted from elastic constants. The dependences of the elastic and mechanical properties of Ni_3Ga compound on pressure were investigated for the first time. It was found that the cubic Ni_3Ga compound is mechanically stable according to the elastic stability criteria and it is not elastically isotropic. By analyzing the ratio B/G, it was concluded that Ni_3Ga compound is ductile in nature.
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author
  • Université Ferhat Abbas, Laboratoire d'Elaboration de Nouveaux Matériaux et Caractérisations (ENMC), Département de Physique, 19000, Sétif, Algeria
author
  • Université Ferhat Abbas, Faculté des Sciences, Département de Physique, 19000, Sétif, Algeria
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bwmeta1.element.bwnjournal-article-appv125n110kz
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