Abstract
Abstract The structural, mechanical and thermodynamic properties of tungsten-based alloys, including W0.5Ti0.5,W0.67Zr0.33,W0.666Ti0.1667Zr0.1667,W0.67Hf0.33 and W0.666Ti0.1667Hf0.1667, 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 Cij. According to calculated elastic modulus and Vickers hardness, the W0.666Ti0.1667Hf0.1667 alloy has the greatest mechanical strength. The Vickers hardness of these cubic alloys rank as follows: W0.666Ti0.1667Hf0.1667 > W0.67Zr0.33 > W0.666Ti0.1667Zr0.1667 > W0.5Ti0.5 > W0.67Hf0.33. Moreover, calculated ratio B/G, Poisson’s ratio, Cauchy pressure indicated that the ductility of W0.666Ti0.1667Hf0.1667 alloy is the worst among these alloys. The ductility of these cubic alloys rank as follows: W0.67Hf0.33 > W0.5 Ti0.5 > W0.67Zr0.33 > W0.666Ti0.1667Zr0.1667 > W0.666Ti0.1667Hf0.1667. What is noteworthy is that both mechanical strength and ductility of W0.666Ti0.1667Hf0.1667 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.
Highlights
The structural, mechanical and thermodynamic properties of tungsten-based alloys, including W0.5Ti0.5, W0.67Zr0.33, W0.666Ti0.1667Zr0.1667, W0.67Hf0.33 and W0.666Ti0.1667Hf0.1667, have been investigated in this paper by first-principles calculations based on density functional theory (DFT)
We investigated the structure, elastic properties, Vicker hardness, Debye temperature, melting point and thermal conductivity of W0.5Ti0.5, W0.67Zr0.33, W0.666Ti0.1667Zr0.1667, W0.67Hf0.33, W0.666Ti0.1667Hf0.1667 alloys by first-principles calculations based on density functional theory (DFT)
The simulation method based on density functional theory (DFT) scheme [13] was carried out to research the mechanical properties, Debye temperature, melting point and minimum thermal conductivity of tungsten-base alloys, and the calculations were performed by using the Cambridge Serial Total Energy Package Code (CASTEP) [14, 15]
Summary
Abstract: The structural, mechanical and thermodynamic properties of tungsten-based alloys, including W0.5Ti0.5, W0.67Zr0.33, W0.666Ti0.1667Zr0.1667, W0.67Hf0.33 and W0.666Ti0.1667Hf0.1667, have been investigated in this paper by first-principles calculations based on density functional theory (DFT). 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 Cij. According to calculated elastic modulus and Vickers hardness, the W0.666Ti0.1667Hf0.1667 alloy has the greatest mechanical strength. Calculated ratio B/G, Poisson’s ratio, Cauchy pressure indicated that the ductility of W0.666Ti0.1667Hf0.1667 alloy is the worst among these alloys. The ductility of these cubic alloys rank as follows: W0.67Hf0.33 > W0.5Ti0.5 > W0.67Zr0.33 > W0.666Ti0.1667Zr0.1667 > W0.666Ti0.1667Hf0.1667. 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
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