Calculation and experimentation on the formation sequence of compounds at Al/Ti interface in pure Al antioxidant coatings

Zhang, Haiming; Zhang, Nannan; Jia, Qingxuan; Li, Deyuan

doi:10.1016/j.mtcomm.2020.101192

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Computational Methodology1

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2022

2024

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Cited by 6 publications

(2 citation statements)

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“…The thickness and mechanical properties of the coating can be regulated by changing the sintering temperature and high-temperature isothermal holding time since these parameters regulates the elemental Al diffusion to Ni or/and Ti layers. Interesting results are obtained by the same group for Al/Ti [14] and TiB2-NiCr [15] composite coatings.…”

mentioning

confidence: 74%

Protective Composite Coatings: Implementation, Structure, Properties

Krinitcyn

2022

Coatings

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mentioning

confidence: 74%

Protective Composite Coatings: Implementation, Structure, Properties

Krinitcyn

2022

Coatings

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“…dT [47,48]. 16 × 16 × 16, and 15 × 15 × 9 k-meshes were used during the optimization of Al and Ti unit cells.…”

Section: Computational Methodologymentioning

confidence: 99%

Mechanical and thermodynamic properties of γ-TiAl using first-principles calculations

Alam,

Gandi

2023

Modelling Simul. Mater. Sci. Eng.

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Temperature dependence of structural, mechanical, and thermodynamic properties of γ-TiAl is modeled using an extended quasi-harmonic approximation and first-principles calculations. In the first step, the volumes are estimated as a function of temperature following the quasi-harmonic approximation. The lattice parameters are further optimized at fixed volumes in the second step. Modeled mechanical properties (bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, and hardness) agree with the experimentally reported mechanical properties. Similarly, the modeled thermodynamic properties (entropy, heat capacity at constant pressure, Gibbs free energy) are in good agreement with the thermodynamic properties reported from experiments and CALculation of PHAse Diagrams approaches. This study suggests that further optimization of the degree of freedom in the unit cell improves the model accuracy of properties estimated following the quasi-harmonic approximation.

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