A DFT study on brittle-to-ductile transition of D022-TiAl3 using multi-doping and strain-engineered effects

Tan, Boon Teoh; Wu, Shixin; Anariba, Franklin; Wu, Peng

doi:10.1016/j.jmst.2020.02.053

Cited by 10 publications

(3 citation statements)

References 61 publications

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“…To further study the mechanical properties, Figure 3 shows the calculated hardness (H v ) of the monoclinic TMAl 3 . It can be seen that the calculated hardness of the monoclinic TiAl 3 is 13.0 GPa, which is larger than the tetragonal TiAl 3 (11.6 GPa) [70]. In particular, it is observed that the calculated hardness of the monoclinic WAl 3 is 18.6 GPa, which is larger than the other monoclinic TMAl 3 .…”

Section: Resultsmentioning

confidence: 81%

“…Obviously, it is concluded that the ScAl 3 , TiAl To reveal the nature of mechanical properties, Figure 5 shows the calculated density of state (DOS) of the monoclinic TMAl 3 aluminides. It is found that the calculated DOS profile of the monoclinic TMAl Wu's result [70]. We know that the atomic radius of Al is smaller than the given transition metals.…”

Section: Resultsmentioning

confidence: 82%

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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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Section: Resultsmentioning

confidence: 81%

Section: Resultsmentioning

confidence: 82%

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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“…Jang et al , calculated the formation enthalpies of alloying-element-substituted cementite. Tan et al calculated the vacancy formation energy of multidoped TiAl 3 . Based on the former studies and methods, the Mn atoms substitute Ti atoms in Ti 2 O 3 inclusions in this work, which can be given as where Ti 2 q – x Mn x O 3 q represents x Mn atoms that substitute x Ti atoms in Ti 2 q O 3 q .…”

Section: Inductive Mechanism Of Titanium Oxides Promoting Ferrite Nuc...mentioning

confidence: 99%

Modeling Interfacial Evolutions at Atomistic Scale in the Process of Titanium Oxide Inducing Ferrite Nucleation in Steels

Yuan

Wang

2022

Crystal Growth & Design

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First-principles calculation and Bramfitt misfit theory are employed to investigate the interface evolution between the precipitated titanium oxide inclusions and forming ferrite in steels. The results showed that there are nine possible stacking sites (Ti–O-1, Ti–O-2, Ti–O-3, Ti–Ti-1, Ti–Ti-2, Ti–Ti-3, O–Ti-1, O–Ti-2, and O–Ti-3) for the Fe(110)/Ti2O3(001) interface and three stacking sites (O-1, Ti-1, and Ti-2) for Fe(100)/TiO2(110). Among them, Ti–O-1, Ti–Ti-1, and O–Ti-3 are stable interfaces, while Ti–O-2, Ti–O-3, Ti–Ti-2, Ti–Ti-3, O–Ti-1, and O–Ti-2 are metastable interfaces, which have a tendency to transform into stable interfaces in the Fe(110)/Ti2O3(001) system. The Ti–O-1 interface has the largest adhesion work and the lowest interface energy value in all stable interfaces of Fe(110)/Ti2O3(001), which leads to the maximum possibility of ferrite nucleation on the Ti2O3 surface. Although all interfaces are stable in the Fe(100)/TiO2(110) system, they have negative adhesion work and quite large interface energy values, causing the fact that TiO2 inclusion cannot promote ferrite nucleation. When ferrite nucleates on the Ti–O terminal Ti2O3(001) surface, it preferentially forms the Ti–O-3 interface and then transforms into the Ti–O-1 interface with increasing Fe atoms. Furthermore, the substitution and vacancy formation energy of Mn-doped Ti2O3 show that Ti2O3 inclusions can absorb Mn atoms in the form of occupying Ti atom vacancies.

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Entropy-driven liquid-phase exfoliation of non-Van-Der-Waals crystals into nanoplatelets

Senevirathna

2023

FlatChem

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A DFT study on brittle-to-ductile transition of D022-TiAl3 using multi-doping and strain-engineered effects

Cited by 10 publications

References 61 publications

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

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

Modeling Interfacial Evolutions at Atomistic Scale in the Process of Titanium Oxide Inducing Ferrite Nucleation in Steels

Entropy-driven liquid-phase exfoliation of non-Van-Der-Waals crystals into nanoplatelets

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A DFT study on brittle-to-ductile transition of D022-TiAl3 using multi-doping and strain-engineered effects

Cited by 10 publications

References 61 publications

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

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

Modeling Interfacial Evolutions at Atomistic Scale in the Process of Titanium Oxide Inducing Ferrite Nucleation in Steels

Entropy-driven liquid-phase exfoliation of non-Van-Der-Waals crystals into nanoplatelets

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Product

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

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