In:
Nanotechnology Reviews, Walter de Gruyter GmbH, Vol. 8, No. 1 ( 2019-11-12), p. 258-265
Abstract:
The structural, mechanical and thermodynamic properties of tungsten-based alloys, including W 0.5 Ti 0.5 ,W 0 . 67 Zr 0.33 ,W 0.666 Ti 0.1667 Zr 0.1667 ,W 0.67 Hf 0.33 and W 0.666 Ti 0.1667 Hf 0.1667 , have been investigated in this paper by first-principles calculations based on density functional theory (DFT). The calculated elastic constants and mechanical stability criteria of cubic crystals indicated that all of these cubic alloys are mechanical stable. The mechanical properties, including bulk modulus (B), shear modulus (G), Young’s modulus(E), ratio B/G, Poisson’s ratio, Cauchy pressure and Vickers hardness are derived from the elastic constants C ij . According to calculated elastic modulus and Vickers hardness, the W 0.666 Ti 0.1667 Hf 0.1667 alloy has the greatest mechanical strength. The Vickers hardness of these cubic alloys rank as follows: W 0.666 Ti 0.1667 Hf 0.1667 〉 W 0.67 Zr 0.33 〉 W 0.666 Ti 0.1667 Zr 0.1667 〉 W 0.5 Ti 0.5 〉 W 0.67 Hf 0.33 . Moreover, calculated ratio B/G, Poisson’s ratio, Cauchy pressure indicated that the ductility of W 0.666 Ti 0.1667 Hf 0.1667 alloy is the worst among these alloys. The ductility of these cubic alloys rank as follows: W 0.67 Hf 0.33 〉 W 0 . 5 Ti 0.5 〉 W 0.67 Zr 0.33 〉 W 0.666 Ti 0.1667 Zr 0.1667 〉 W 0.666 Ti 0.1667 Hf 0.1667 . What is noteworthy is that both mechanical strength and ductility of W 0.666 Ti 0.1667 Hf 0.1667 are greater than pure W. Finally, Debye temperature, melting point and thermal conductivity have been predicted through empirical formulas. All these results will provide scientific data for the study on new product development of electrode materials.
Type of Medium:
Online Resource
ISSN:
2191-9097
DOI:
10.1515/ntrev-2019-0024
Language:
Unknown
Publisher:
Walter de Gruyter GmbH
Publication Date:
2019
detail.hit.zdb_id:
2646548-6
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