First-Principles Study of the Structural, Elastic, and Mechanical Properties of Ni_3Ga Compound under Pressure

• Authors: S. Boucetta , F. Zegrar
• Languages of publication: EN

Abstracts

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.

Keywords

EN

63.20.dk; 62.20.de; 62.20.-x; 62.50.-p

Discipline

• 62.20.de: Elastic moduli
• 62.20.-x: Mechanical properties of solids
• 63.20.dk: First-principles theory
• 62.50.-p: High-pressure effects in solids and liquids(for high pressure apparatus and techniques, see 07.35.+k; for high-pressure behavior of rocks and minerals, see 91.60.Gf; for pressure treatments, see 81.40.Vw in materials science; for effects of pressure on superconducting transition temperature, see 74.62.Fj)

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2014
• Volume: 125
• Issue: 1
• Pages: 54-59

Dates

published

2014-01

received

2012-12-17

(unknown)

2013-08-15

Contributors

author

S. Boucetta

• Université Ferhat Abbas, Laboratoire d'Elaboration de Nouveaux Matériaux et Caractérisations (ENMC), Département de Physique, 19000, Sétif, Algeria

author

F. Zegrar

• Université Ferhat Abbas, Faculté des Sciences, Département de Physique, 19000, Sétif, Algeria

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Identifiers

DOI

10.12693/APhysPolA.125.54