Theoretical study on hydrogen solubility and diffusivity in the γ-TiAl L10 structure

Connétable, Damien

doi:10.1016/j.ijhydene.2019.03.110

Cited by 16 publications

(24 citation statements)

References 45 publications

(58 reference statements)

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“…The small gap in the phonon spectra is specific of this structure as compared with other Ti-Al alloys (see for example TiAl-L1 0 , Ref. [8]). The dispersion curves around q=Γ, associated with the sound velocity, do not show any anomaly, in agreement with elastic properties and stability criteria, see Mouhat [42].…”

Section: Ground State Properties Of Thementioning

confidence: 79%

“…The plane-wave basis projector augmented wave method (PAW) [17,18] and the Perdew-Burke-Ernzerhof generalized gradient approximation of the exchange and correlation functional (PBE [19]) were employed in the framework of the DFT. Like all other TiAl systems [5,8,20], the Ti 3 Al system is not magnetic. Calculations were thus performed without magnetism.…”

Section: Methodsmentioning

confidence: 98%

“…Results on the Ti 3 Al system are compared with earlier theoretical and experimental literature, as well as with other stable TiAl binaries, namely: TiAl-L1 0 (space group 123, with Ti and Al atoms in 1a and 1d sites, respectively see Ref. [8]), TiAl-B2 (space group 221, with Ti and Al atoms in 1a and 1b sites, respectively), TiAl 2 (space group 141, tI24, with Ti and Al atoms in 8e sites), TiAl 3 -D0 22 (space group 139, with Ti in 2a sites, and Al 2b and 4d sites), and reference states (hcp-Ti and fcc-Al). Values are given in Table 1.…”

Section: Ground State Properties Of Thementioning

confidence: 98%

“…Literature results show that hydrogen dissolves easily in titanium-rich phases, and particularly in Ti-hcp [3][4][5][6][7], for which hydrogen atoms have an insertion energy of -0.44 eV into titanium octahedral sites. In a recent study on the insertion of H in TiAl, Connétable [8] showed that H was preferentially positioned in sites rich in Ti atoms. Hydrogen is therefore expected to dissolve more easily in Ti 3 Al than in TiAl [3,4].…”

Section: Introductionmentioning

confidence: 99%

“…After having conducted a complete study of the hydrogen insertion and diffusivity in the TiAl-L1 0 system [8], the case of H atoms in the Ti 3 Al-D0 19 system is discussed hereinafter. While the TiAl-L1 0 study focused on insertion sites, here, an exhaustive study of the insertion in the D0 19 system is performed.…”

Section: Introductionmentioning

confidence: 99%

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Theoretical study of the insertion and diffusivity of hydrogen in the Ti3Al-D019 system: Comparison with Ti-hcp and TiAl-L10 systems

Connétable

2019

International Journal of Hydrogen Energy

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Using first-principles calculations, the insertion and diffusivity of hydrogen in the Ti 3 Al-D0 19 system are presented and discussed. After a brief description of the properties of Ti 3 Al, the different sites of insertion are identified and discussed. The octahedral configuration surrounded by Ti atoms only (2a Wyckoff position) is found to be the preferred insertion site for H atoms. The second octahedral and the two tetrahedral sites are found significantly less stable than 2a sites. Phonon, electronic and elastic properties were computed to analyze the interactions between hydrogen and the metal. Results show that hydrogen atoms interact little with the metal. The insertion into a 2a site minimizes the elastic deformation and electronic transfer of surrounding atoms. The diffusion coefficient of hydrogen is then calculated and discussed by using DFT simulations, kinetic Monte-Carlo simulations and a multi-site approach. These results are compared with those of H diffusion into the Ti-hcp and TiAl-L1 0 systems.

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Section: Ground State Properties Of Thementioning

confidence: 79%

Section: Methodsmentioning

confidence: 98%

Section: Ground State Properties Of Thementioning

confidence: 98%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Theoretical study of the insertion and diffusivity of hydrogen in the Ti3Al-D019 system: Comparison with Ti-hcp and TiAl-L10 systems

Connétable

2019

International Journal of Hydrogen Energy

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Exploring the structural, mechanical and thermodynamic properties of Ti‐V solid solutions

Pan,

Zhu

2023

Int J of Quantum Chemistry

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Although Ti‐V based high‐temperature alloys are used in aerospace engine, rocket engine and hot sections, the structure and mechanical properties of Ti‐V alloys remains controversy. To explore the correlation between structural and mechanical properties, we apply employed the DFT method to study the phases stability, mechanical and thermodynamic properties of Ti‐V solid solution. Two Ti‐V solid solutions: Ti(V)ss solid solution and V(Ti)ss solid solution are discussed. Two Ti‐V solid solutions are thermodynamic stability. In particular, the Ti‐V solid solution prefers to form V(Ti)ss solid solution, in while the V(Ti)ss solid solution remains cubic structure. Furthermore, the Ti(V)ss solid solution is a mechanical instability. However, the V(Ti)ss solid solution is a mechanical stability. Here, the bulk modulus, shear modulus and Young's modulus of V(Ti)ss solid solution are 136.9, 23.5 and 66.7 GPa. In particular, the bulk modulus of V(Ti)ss solid solution is higher than the bulk modulus of the pure Ti. In addition, the V(Ti)ss solid solution shows better ductility compared to the pure Ti and V. Naturally, the stability and mechanical properties of V(Ti) solid solution is related to the Ti‐V metallic bond because of the localized hybridization between the Ti(3d) and V(3d).

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First-principle study of the solubility and diffusion of oxygen and boron in γ-TiAl

Epifano

Hug

2020

Computational Materials Science

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Solubility and diffusion of boron and oxygen in the γ-TiAl intermetallic compound are herein investigated by firstprinciple calculations. On the basis of the space group of the γ phase, the accommodation of the light atoms in the various interstitial positions is studied by density functional theory. Diffusion coefficients are also obtained from ab initio calculations. Barrier energies for the boron and oxygen diffusion among the different stable interstitial sites are computed using the Nudged Elastic Band method and atomic jumping rates are obtained from the Transitional State Theory. Diffusion coefficients are obtained from the solution of the transport equation in the infinite time limit, using the analytical Multi-State Diffusion method. The methodology here applied is validated by the good agreement between the computed diffusion coefficient of boron and the experimental data available in the literature for this species.

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Theoretical study on hydrogen solubility and diffusivity in the γ-TiAl L10 structure

Abstract: OATAO is an open access repository that collects the work of some Toulouse researchers and makes it freely available over the web where possible.

Cited by 16 publications

References 45 publications

Theoretical study of the insertion and diffusivity of hydrogen in the Ti3Al-D019 system: Comparison with Ti-hcp and TiAl-L10 systems

Theoretical study of the insertion and diffusivity of hydrogen in the Ti3Al-D019 system: Comparison with Ti-hcp and TiAl-L10 systems

Exploring the structural, mechanical and thermodynamic properties of Ti‐V solid solutions

First-principle study of the solubility and diffusion of oxygen and boron in γ-TiAl

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