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https://hdl.handle.net/2440/124090
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Type: | Journal article |
Title: | Electronic structure, mechanical and physical properties of Ag alloyed α-Nb₅Si₃: first-principles calculations |
Other Titles: | Electronic structure, mechanical and physical properties of Ag alloyed alpha-Nb(5)Si(3): first-principles calculations |
Author: | Guo, B. Xu, J. Lu, X.L. Jiang, S. Munroe, P. Xie, Z.H. |
Citation: | Physica B: Condensed Matter, 2019; 564:80-90 |
Publisher: | Elsevier |
Issue Date: | 2019 |
ISSN: | 0921-4526 1873-2135 |
Statement of Responsibility: | Bo Guo, Jiang Xu, Xiao lin Lu, Shuyun Jiang, Paul Munroe, Zong-Han Xie |
Abstract: | The effect of Ag additions on the structural, mechanical and thermodynamic properties of α-Nb₅Si₃ is systematically investigated using the first-principles calculations based on density functional theory. The calculated formation enthalpies show that when Nb atoms in α-Nb₅Si₃ are replaced by one and two Ag atoms, Ag atoms prefer Nb⁴(c) sites rather than Nb¹⁶(l)sites. With increasing concentration of Ag atoms, the elastic moduli and theoretical Vickers hardness of the α-(Nb₁_ₓAgₓ)₅Si₃ compounds decrease, while they become more ductile. Ag additions slightly raise the mechanical anisotropies of α-(Nb₁_ₓAgₓ)₅Si₃ compounds and increases the linear thermal expansion coefficients of the α-(Nb₁_ₓAgₓ)₅Si₃ compounds along the c and a axes, with a decrease in the αc/αa ratios. Finally, the anisotropy of acoustic velocities and Debye temperatures for the α-(Nb₁_ₓAgₓ)₅Si₃ compounds were also calculated. |
Keywords: | α-Nb₅Si₃; ductility; elastic anisotropy; thermal expansion; first-principles |
Rights: | © 2019 Elsevier B.V. All rights reserved. |
DOI: | 10.1016/j.physb.2019.04.013 |
Grant ID: | ARC |
Published version: | http://dx.doi.org/10.1016/j.physb.2019.04.013 |
Appears in Collections: | Aurora harvest 4 Mechanical Engineering publications |
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