First principles study of elastic and mechanical properties of TlBr and TlCl compounds

Güler, M.; Uğur, Ş.; Uğur, G.; Güler, E.

doi:10.1016/j.molstruc.2019.127150

Cited by 12 publications

(2 citation statements)

References 15 publications

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“…Figure 4 illustrates elastic moduli change with Zr content of TiAl 2 and α-TiAl 3 alloys. Bulk modulus is the resistance to deformation whereas shear modulus is resistance to shear forces and Young's Modulus is accepted as resistance to tensions [51]. To confirm our study, elastic moduli of TiAl 2 and α-TiAl 3 in pure states have been determined firstly.…”

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

confidence: 54%

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

confidence: 54%

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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show abstract

“…Some interrelated and significant mechanical properties for practical applications derived from the elastic constants are discussed below. The bulk modulus (B ) of materials defines the resistance of any material exposed to uniform compressions [28]. From table 2 the highest bulk modulus value with 206.37 GPa belongs to ZrTiW 4 whereas ZrTiMo 4 has the lowest value with 186.66 GPa.…”

Section: Results and Discussion -mentioning

confidence: 99%

Probing the electronic, elastic, mechanical and anisotropic features of ZrTiX₄ alloys via density functional theory

Uğur¹,

Uğur²,

Ozdemir³

et al. 2022

EPL

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Zr-Ti-X ternary alloys are striking materials of the latest technology because of their excellent and desired mechanical aspects. Therefore, electronic, elastic, mechanical and anisotropic properties of ZrTiX4 (X=Cr, Mo, W) alloys were probed in this work for the first time via density functional theory (DFT) calculations. The computed electronic band structures disclose the metallic nature of all alloys. Further, the calculated elastic stiffness constants and linking mechanical data of all alloys demonstrate mechanical stability. All surveyed alloys display ductile mechanical character where ZrTiCr4 and ZrTiMo4 alloys are found to be more ductile than ZrTiW4. On the other hand, ZrTiW4 was determined to be approximately two times harder than the ZrTiCr4 and ZrTiMo4 alloys with a Vickers Hardness value of 8.47 GPa. Both numerical and three-dimensional (3D) analyses reveal the presence of the elastic anisotropy in ZrTiX4 (X=Cr, Mo, W) alloys.

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First principles study of structural, elastic, mechanical and electronic properties of nitrogen-doped cubic diamond

et al. 2021

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First principles study of elastic and mechanical properties of TlBr and TlCl compounds

Cited by 12 publications

References 15 publications

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

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

Probing the electronic, elastic, mechanical and anisotropic features of ZrTiX₄ alloys via density functional theory

First principles study of structural, elastic, mechanical and electronic properties of nitrogen-doped cubic diamond

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First principles study of elastic and mechanical properties of TlBr and TlCl compounds

Cited by 12 publications

References 15 publications

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

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

Probing the electronic, elastic, mechanical and anisotropic features of ZrTiX4 alloys via density functional theory

First principles study of structural, elastic, mechanical and electronic properties of nitrogen-doped cubic diamond

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

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

Probing the electronic, elastic, mechanical and anisotropic features of ZrTiX₄ alloys via density functional theory