Iridium concentration driving the mechanical properties of iridium–aluminum compounds

Pan, Yijie; Wen, Ming; Wang, L.; Wang, X.; Lin, Yuan; Guan, Weiming

doi:10.1016/j.jallcom.2015.07.058

Cited by 20 publications

(10 citation statements)

References 30 publications

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“…Firstly, the calculated elastic constants and elastic modulus of Nb 5 Si 3 are in good agreement with the previous theoretical results [10]. Secondly, the Nb 5 Si 3 and Nb 5 Si 3 with four different vacancies are mechanically stable at ground state because the elastic constants of these compounds meet the Born stability criteria [23]. Moreover, it is found that the deformation resistance of Nb 5 Si 3 along the a-axis is stronger than that of c-axis because the calculated elastic constant C 11 (378 GPa) is larger than that of elastic constant C 33 (326 GPa).…”

Section: Mechanical Propertiessupporting

confidence: 87%

Vacancy induced brittle-to-ductile transition of Nb5Si3 alloy from first-principles

et al. 2015

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Section: Mechanical Propertiessupporting

confidence: 87%

Vacancy induced brittle-to-ductile transition of Nb5Si3 alloy from first-principles

et al. 2015

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“…% as predicted by Diale et al [29]. The Ti50Ru50-xPdx ternary 208 compositions were found to be ductile, since their B/G was above 1.75 threshold value [53,54]. 209…”

Section: Electronic Propertiesmentioning

confidence: 75%

“…% as predicted by Diale et al 29 The Ti 50 Ru 50-x Pd x ternary compositions were found to be ductile, since their B/G was above 1.75 threshold value. 53,54 Although the Pugh's ratio of TiRu was in compliance with Pugh's criteria for ductility, it is suggested for the first time here that a new factor be considered to predict increased ductility of B2 cubic crystals: the ratio of trigonal shear modulus (G) to tetragonal shear moduli (C'). For easy plastic shearing to occur G/C' must be greater than 1, and in this work, this criteria was satisfied in alloys containing ≥ 10 at.…”

Section: Elastic Constants and Mechanical Propertiesmentioning

confidence: 91%

First-principles study to explore the possibility of inducing martensitic transformation in ordered B2 TiRu phase by alloying with Pd

Ngobe

Phasha

Mwamba

2022

SATNT

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Density functional theory (DFT) based on the first-principles technique, CASTEP, was used to explore the possibility of inducing martensitic transformation (MT) in a stable B2 TiRu alloy by systematic introduction of palladium (Pd) on the ruthenium (Ru) site. The structural, mechanical and electronic properties of pure, as well as, Pd-doped TiRu were calculated. The elastic constants obtained show that the addition of Pd seems to induce MT in the ordered TiRu, as shown by mechanical instability (C΄= C11-C12 < 0) of the B2 phase against shear deformation at 0 K. This is an indication that B2 is likely to transform to low symmetry phases such as L10/B19/B19’. Moreover, the calculated total density of states (T-DOS) also indicated that the addition of Pd shifted the Fermi level (EF) from the centre of the pseudogap of the ordered pure TiRu towards the right (anti-bonding region), rendering the resulting B2 ternary phase unstable at certain Pd compositions higher than 10 atomic percent (at.%). The predicted induced martensitic transformation is one of the key characteristics of shape memory behaviour in B2 Ti-based alloys such as NiTi, TiPd and TiPt. Further work on the possible low temperature phases resulting from B2 Ti-Ru-Pd ternary alloys is underway.

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“…Roulechfar and Ghemid have applied the first-principles to study structure, mechanical, and thermodynamic properties of the tetragonal VAl 3 and TiAl 3 , while the calculated bulk modulus of the tetragonal VAl 3 and TiAl 3 is 119 and 104 GPa [27]. Note that the crystal structure of the tetragonal (D 0 22) TiAl 3 -type is different from the typical cubic AuCu 3 -type aluminides [28,29]. In particular, the crystal structure of the monoclinic MoAl 3 is different from the tetragonal TiAl 3 and VAl 3 [30,31].…”

Section: Introductionmentioning

confidence: 99%

New insight into the structural, mechanical, electronic, and thermodynamic properties of the monoclinicTMAl₃‐type aluminides

Pan

2021

Int J of Quantum Chemistry

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Despite of the potential high-temperature technological applications of MoAl 3 alloy because of high-temperature strength and good oxidation resistance, the structure and related properties of the monoclinic TMAl 3 aluminides are entirely unclear. Here, we apply the first-principles calculation to study the structure, elastic, electronic, and thermodynamic properties of the monoclinic TMAl 3 . Five novel monoclinic TMAl 3 aluminides: ScAl 3 , TiAl 3 , VAl 3 , CrAl 3 , and WAl 3 are first predicted. The result shows that the hardness of the monoclinic TiAl 3 is 13.0 GPa, which is larger than the tetragonal TiAl 3 . In particular, the calculated elastic modulus and hardness of WAl 3 are larger than the other TMAl 3 because of the heavy valence electronic density of metal W. Importantly, it is first found that the monoclinic MoAl 3 shows the semiconductor properties with the band gap of 0.047 eV. In addition, the calculated Debye temperature of the monoclinic CrAl 3 is 537.6 K, which is larger than the other monoclinic TMAl 3 . Essentially, the thermal stability of the monoclinic TMAl 3 relies on the vibration of Al and Al Al bond.

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Iridium concentration driving the mechanical properties of iridium–aluminum compounds

Cited by 20 publications

References 30 publications

Vacancy induced brittle-to-ductile transition of Nb5Si3 alloy from first-principles

Vacancy induced brittle-to-ductile transition of Nb5Si3 alloy from first-principles

First-principles study to explore the possibility of inducing martensitic transformation in ordered B2 TiRu phase by alloying with Pd

New insight into the structural, mechanical, electronic, and thermodynamic properties of the monoclinicTMAl₃‐type aluminides

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Iridium concentration driving the mechanical properties of iridium–aluminum compounds

Cited by 20 publications

References 30 publications

Vacancy induced brittle-to-ductile transition of Nb5Si3 alloy from first-principles

Vacancy induced brittle-to-ductile transition of Nb5Si3 alloy from first-principles

First-principles study to explore the possibility of inducing martensitic transformation in ordered B2 TiRu phase by alloying with Pd

New insight into the structural, mechanical, electronic, and thermodynamic properties of the monoclinicTMAl3‐type aluminides

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Product

Resources

About

New insight into the structural, mechanical, electronic, and thermodynamic properties of the monoclinicTMAl₃‐type aluminides