First-principles investigations on structural,elastic, electronic properties and Debye temperature of orthorhombic Ni3Ta under pressure |
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Authors: | Pan Li Shiyu Ma Huixin Jin Youjian Zhang Wenyang Zhang |
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Affiliation: | 1. Key Laboratory for Liquid-Solid Structural Evolution &2. Processing of Materials, Ministry of Education, School of Materials Science and Engineering, Shandong University , Jinan, P.R. China |
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Abstract: | The structural, elastic, electronic properties and Debye temperature of Ni3Ta under different pressures are investigated using the first-principles method based on density functional theory. Our calculated equilibrium lattice parameters at 0 GPa well agree with the experimental and previous theoretical results. The calculated negative formation enthalpies and elastic constants both indicate that Ni3Ta is stable under different pressures. The bulk modulus B, shear modulus G, Young’s modulus E and Poisson’s ratio ν are calculated by the Voigt–Reuss–Hill method. The bigger ratio of B/G indicates Ni3Ta is ductile and the pressure can improve the ductility of Ni3Ta. In addition, the results of density of states and the charge density difference show that the stability of Ni3Ta is improved by the increasing pressure. The Debye temperature Θ D calculated from elastic modulus increases along with the pressure. |
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Keywords: | Intermetallics first-principles calculations elastic properties electronic properties thermal properties |
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