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|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|
|Citation:||Physica B: Condensed Matter, 2019; 564:80-90|
|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.|
|Appears in Collections:||Mechanical Engineering publications|
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