Structural, elastic and mechanical properties of Hf-doped TiAl2 and α-TiAl3 intermetallic compounds: first-principle calculations

Mermer, E.; Çinici, Hanifi; Uğur, G.; Ünal, Rahmi

doi:10.1140/epjb/s10051-022-00347-4

Cited by 9 publications

(3 citation statements)

References 57 publications

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“…[ 39 ] Combining Figures 5 and 6, it can be concluded that TiNbHfZr exhibits excellent properties of high strength and low elastic modulus, and has good ductility ( ν = 0.346和 B / G = 2.912) than Ti‐56Al‐4Zr‐2Nb (wt.%). [ 54 ]…”

Section: Resultsmentioning

confidence: 99%

“…[39] Combining Figures 5 and 6, it can be concluded that TiNbHfZr exhibits excellent properties of high strength and low elastic modulus, and has good ductility (𝜈 = 0.346 B/G = 2.912) than Ti-56Al-4Zr-2Nb (wt.%). [54] The hardness of the alloy reflects the comprehensive mechanical properties and wear resistance of the alloy, and its value can be predicted by bulk modulus B and shear modulus G. In this paper, the formula for predicting the hardness of various materials, [55] as shown in Equation ( 7) :…”

Section: Mechanical Propertiesmentioning

confidence: 99%

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Effect of Hf Substitution on Mechanical Properties of TiNbTaZr Medium Entropy Alloy by First Principle Calculation

Chen,

Li,

Liu

et al. 2023

Cryst. Res. Technol.

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In order to explore the mechanism of mechanical properties of TiNbTaZr after non‐Ti elements are replaced by Hf from the perspective of electronic structure. Analyzing the structural characteristics of TiNbTaZr, TiHfNbZr, TiNbHfZr, and TiNbTaHf medium entropy alloys by solid solution characteristic parameters. Establishing the corresponding structural models and dealing with the first‐principles calculations. By analyzing the binding energy and formation enthalpy, it is determined that these four alloys are metastable β‐Ti alloys of disordered solid solution, and the thermodynamic stability of the structure is confirmed by phonon spectrum. The elastic constants, Poisson's ratio, and hardness of these four alloys show that the strength of Hf‐containing alloys is improved and the ductility is slightly reduced compared with TiNbTaZr. From the analysis of population and density of states, it is concluded that the reason for the above phenomenon is that Hf will cause the improvement of bonding stability and covalency of alloy materials, thus promoting the improvement of theoretical strength of alloys. TiNbHfZr exhibits excellent properties of high strength and low elastic modulus and has good ductility.

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Section: Resultsmentioning

confidence: 99%

Section: Mechanical Propertiesmentioning

confidence: 99%

Effect of Hf Substitution on Mechanical Properties of TiNbTaZr Medium Entropy Alloy by First Principle Calculation

Chen,

Li,

Liu

et al. 2023

Cryst. Res. Technol.

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“…The same behavior is noticed for TiAl 2 at the point of 2.0 wt.% Zr concentration. The physical estimation of this behavior is related to the atomic and electronic rearrangements in addition to the interaction between atoms and electrons during alloying [53].…”

Section: Computational Methodology -Ab Initio Studies Have Been Perfo...mentioning

confidence: 99%

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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Structural and mechanical investigation of a TiAl2 based alloy: A combined theoretical and experimental study

Mermer,

Çinici,

Uğur

et al. 2024

Materials Letters

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Structural, elastic and mechanical properties of Hf-doped TiAl2 and α-TiAl3 intermetallic compounds: first-principle calculations

Cited by 9 publications

References 57 publications

Effect of Hf Substitution on Mechanical Properties of TiNbTaZr Medium Entropy Alloy by First Principle Calculation

Effect of Hf Substitution on Mechanical Properties of TiNbTaZr Medium Entropy Alloy by First Principle Calculation

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

Structural and mechanical investigation of a TiAl2 based alloy: A combined theoretical and experimental study

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Structural, elastic and mechanical properties of Hf-doped TiAl2 and α-TiAl3 intermetallic compounds: first-principle calculations

Cited by 9 publications

References 57 publications

Effect of Hf Substitution on Mechanical Properties of TiNbTaZr Medium Entropy Alloy by First Principle Calculation

Effect of Hf Substitution on Mechanical Properties of TiNbTaZr Medium Entropy Alloy by First Principle Calculation

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

Structural and mechanical investigation of a TiAl2 based alloy: A combined theoretical and experimental study

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