Influence of alloying transition metals on structural, elastic, electronic and optical behaviors of γ-TiAl based alloys: A comparative DFT study combined with data mining technique

Ouadah, Ouahiba; Merad, G.; Saidi, F.; Mendi, S.; Dergal, M.

doi:10.1016/j.matchemphys.2019.122455

Cited by 22 publications

(4 citation statements)

References 46 publications

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“…The estimated Young's modulus variation with temperature closely matches the experimentally observed variation of Young's modulus with temperature [9,57]. Likewise, figure 4(b) shows the variation of the Poisson's ratio with the temperature estimated using the relation (3B − 2G)/(6B + 2G) [58]. There is a 0.8% increase in the Poisson's ratio values for an increase in the temperature to 1000 K from the ground state.…”

Section: Resultssupporting

confidence: 75%

“…The estimated shear modulus variation with temperature closely matches the experimentally observed variation of the shear modulus with temperature [9,57]. The Young's modulus is estimated from the bulk modulus and shear modulus values using the relation (9BG)/(3B + G) [58], and its variation with temperature is shown in figure 4(a). There is a 9.55% decrease in Young's modulus value for an increase in the temperature to 1000 K from the ground state.…”

Section: Resultssupporting

confidence: 74%

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Mechanical and thermodynamic properties of γ-TiAl using first-principles calculations

Alam,

Gandi

2023

Modelling Simul. Mater. Sci. Eng.

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Temperature dependence of structural, mechanical, and thermodynamic properties of γ-TiAl is modeled using an extended quasi-harmonic approximation and first-principles calculations. In the first step, the volumes are estimated as a function of temperature following the quasi-harmonic approximation. The lattice parameters are further optimized at fixed volumes in the second step. Modeled mechanical properties (bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, and hardness) agree with the experimentally reported mechanical properties. Similarly, the modeled thermodynamic properties (entropy, heat capacity at constant pressure, Gibbs free energy) are in good agreement with the thermodynamic properties reported from experiments and CALculation of PHAse Diagrams approaches. This study suggests that further optimization of the degree of freedom in the unit cell improves the model accuracy of properties estimated following the quasi-harmonic approximation.

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Section: Resultssupporting

confidence: 75%

Section: Resultssupporting

confidence: 74%

Mechanical and thermodynamic properties of γ-TiAl using first-principles calculations

Alam,

Gandi

2023

Modelling Simul. Mater. Sci. Eng.

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“…To understand the bonding characteristic more intuitively and vividly, the three-dimensional difference charge densities map of β-TiX alloys is plotted by the VESTA package (Momma ,B,E,F, the charge density profile between Ti-X atoms is symmetrically distributed, which indicates the existence of weak metallic bonds between Ti-X atoms (Ouadah et al, 2020). As the content of alloying element X increases, the bonding electron density between Ti atoms and X atoms is obviously increased and forms the ring-type features, leading to an increase in bond strength and indicating an effective solid-solution strengthening the effect.…”

Section: Electronic Structurementioning

confidence: 99%

Study on Stability and Elastic Properties of β-TiX (X=Nb, Ta) Alloys From First-Principles Calculations

Hou

Wang

et al. 2022

Front. Mater.

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In this article, the phase stability, elastic properties, and electronic structure of the β-TiX (X = Nb, Ta) alloy body-centered cubic (bcc) structure were systematically studied with the aid of first-principles calculations. The results show that the phase stability and elastic properties of the β-TiX alloys are closely related to the contents of alloying element X. For β-TiX alloys, the contents of Nb and Ta that satisfy their mechanical stability are 10% and 13%, respectively; at room temperature, both β-TiNb and β-TiTa alloys can reach a thermodynamically stable state when the content of Nb or Ta is 25%. In terms of elastic properties, the content of alloying element X is positively correlated with the elastic constant, Young’s modulus, and shear modulus of the β-TiX alloys. The elastic modulus reaches its minimum when the X content is 25%, and the smallest direction of Young’s modulus appears in the <111> direction. The calculation results of the electronic structure show that the bonding strength between the Ti atom and X atom increases with the content of alloying element X, which leads to improvement of phase stability and elastic modulus.

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“…Further, Ti 2 Al-Zr alloys have been studied theoretically and found ductile as suggested by Ashish [27]. It is notified in a former study [28] that Zr-doped TiAl alloy exhibits high shear modulus. To the best of our knowledge, Zr effect on TiAl 2 and α-TiAl 3 intermetallics has not been studied.…”

mentioning

confidence: 92%

An ab initio study on phase stability, elastic and mechanical properties of Zr-doped TiAl₂ and α-TiAl₃ intermetallics

Mermer

Çinici²,

Uğur³

et al. 2022

EPL

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In this study, phase stability, elastic and mechanical properties of Zr doped TiAl2 and α-TiAl3 intermetallics have been studied by ab-initio calculations based on density functional theory. Virtual crystal approximation (VCA) method has been utilized to develop crystal structures. Calculated lattice constants and elastic properties of the unalloyed TiAl2 and α-TiAl3 intermetallics were given and discussed. In addition, machinability index has been accounted. Formation enthalpies, Gibbs free energies of Zr doped compounds are lower than pure TiAl2 and α-TiAl3 intermetallics. Bulk Moduli values have been improved by Zr doping for both alloys. Ductile alloys have been obtained when Zr addition of TiAl2 and α-TiAl3 greater than 6.0 wt. %.

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Influence of alloying transition metals on structural, elastic, electronic and optical behaviors of γ-TiAl based alloys: A comparative DFT study combined with data mining technique

Cited by 22 publications

References 46 publications

Mechanical and thermodynamic properties of γ-TiAl using first-principles calculations

Mechanical and thermodynamic properties of γ-TiAl using first-principles calculations

Study on Stability and Elastic Properties of β-TiX (X=Nb, Ta) Alloys From First-Principles Calculations

An ab initio study on phase stability, elastic and mechanical properties of Zr-doped TiAl₂ and α-TiAl₃ intermetallics

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Influence of alloying transition metals on structural, elastic, electronic and optical behaviors of γ-TiAl based alloys: A comparative DFT study combined with data mining technique

Cited by 22 publications

References 46 publications

Mechanical and thermodynamic properties of γ-TiAl using first-principles calculations

Mechanical and thermodynamic properties of γ-TiAl using first-principles calculations

Study on Stability and Elastic Properties of β-TiX (X=Nb, Ta) Alloys From First-Principles Calculations

An ab initio study on phase stability, elastic and mechanical properties of Zr-doped TiAl2 and α-TiAl3 intermetallics

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An ab initio study on phase stability, elastic and mechanical properties of Zr-doped TiAl₂ and α-TiAl₃ intermetallics