Impurity influence on the hydrogen diffusivity in B2–TiFe

Бакулин, А. В.; Kulkov, A. S.; Kulkova, S. E.

doi:10.1016/j.ijhydene.2022.09.206

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“…[16] Bakulin et al investigated the effect of impurities on the diffusivity of TiFe compounds by DFT. They found that impurities change the hydrogen absorption energy at the nearest positions and neighborhoods [17]. Eladati et al studied the effect of plastic deformation on hydrogen storage and microstructure of TiFe 1-x Mn x (x: 0, 0.15, and 0.3) compounds.…”

Section: Introductionmentioning

confidence: 99%

ANALYSIS OF TiFe INTERMETALLIC COMPOUND BY DFT

TAŞ,

KARS DURUKAN,

ÇİFTCİ

2023

Journal of Scientific Reports-A

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The mechanical, anisotropy, and optical properties of the TiFe compound were analyzed using the DFT method with the CASTEP program. The elastic constants of the cubic system have been determined and are stable according to the Born stability criteria. According to the mechanical properties, the compound showed a brittle and hard property. Anisotropy properties were examined in 2D and 3D with the EIAM code. Finally, the optical properties; parameters such as dielectric constants, reflectivity, extinction coefficient, refractive index, loss function were examined in the range of 0-50 eV.

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Section: Introductionmentioning

confidence: 99%