Santosh, M.S. and Kumari, Sandhyawasini and Tripathy, Amrita (2025) The effect of hydrogen adsorption on Ti2AlV (110) surface: First-principle density functional theory study. Procedia Structural Integrity, 68. pp. 39-46.

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Abstract

The titanium alloy material is still the most promising material application in the gas turbine, energy, chemical, and biomedical industries because of its unique and its exceptional strength-to-weight ratio. However, corrosion and the effects of hydrogen embrittlement (HE) are still major and critical factors to material failure and restriction in many applications. First-principle density functional theory was used in the current study to examine the hydrogen adsorption on the surface of Ti2AlV. Adsorption at different surface sites was used to investigate the effect of hydrogen on the surface of Ti2AlV (110) by calculating adsorption energy, work function, and charge density distribution. All the adsorption energies were found to be negative, indicating an exothermic process and spontaneous reaction. More importantly, the effect of Van der Waals forces and dispersion correction was investigated on all the adsorption sites, with all sites showing the adsorption energies strength of

Item Type:	Article
Uncontrolled Keywords:	hydrogen embrittlement; Ti2AlV surface; density functional theory; adsorption energy
Subjects:	Coal Characterisation
Divisions:	UNSPECIFIED
Depositing User:	Mr. B. R. Panduranga
Date Deposited:	08 Aug 2025 09:51
Last Modified:	08 Aug 2025 09:51
URI:	http://cimfr.csircentral.net/id/eprint/2852

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