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

100%
Boucetta S., Zegrar F.
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vol. 125
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issue 1
54-59
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.
2
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High Pressure Behaviour of Elastic and Mechanical Properties of NiGa Intermetallic Compound

81%
Zegrar F., Boucetta S., Othmani B.
Acta Physica Polonica A
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2016
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vol. 130
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issue 1
471-474
EN
We have 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 NiGa. The calculated equilibrium lattice constant and bulk modulus are in good agreement with the experimental and other calculated values. According to our best knowledge, from the elastic constants, the bulk modulus B, anisotropy factor A, shear modulus G, the Young modulus E and the Poisson ratio σ for NiGa compound are obtained for the first time. By comparison, our results for the elastic constants C_{ij}, bulk modulus B, shear modulus G and the Young modulus E are as good as those of NiAl compound. The dependences of the elastic and mechanical parameters of NiGa compound on pressure were also investigated. It was found that the cubic NiGa compound is mechanically stable under pressure according to the elastic stability criteria up to 13 GPa, and it is not elastically isotropic. By analyzing the ratio (B/G), it was concluded that NiGa compound is ductile in nature.
3
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Behaviour of Di-Transition-Metal Nitride Ti_{1-x}Zr_{x}N Alloy at High Pressure

81%
Chihi T., Boucetta S., Maouche D.
Acta Physica Polonica A
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2009
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vol. 116
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issue 6
1085-1089
EN
By means of density-functional theory with the generalized gradient approximation and using the virtual-crystal approximation, we report first-principles calculation results on the structural and elastic properties of Ti_{1-x}Zr_{x}N alloy. In order to gain some further information on the mechanical properties of Ti_{0.5}Zr_{0.5}N compound, we also calculated the Young modulus, Poisson ratio, and anisotropy factor. The variation of calculated unit cell parameter for Ti_{1-x}Zr_{x}N structure increases with Zr content x. A linear dependence of the elastic constants and the bulk modulus over a range of composition x is found. All the C_{ij} of Ti_{0.5}Zr_{0.5}N increase linearly with increasing pressure. The same behaviour is observed for the other compounds with Zr compositions x.
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