PSI - Issue 68

ScienceDirect Structural Integrity Procedia 00 (2025) 000–000 Structural Integrity Procedia 00 (2025) 000–000 Available online at www.sciencedirect.com Available online at www.sciencedirect.com ScienceDirect Available online at www.sciencedirect.com ScienceDirect

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Procedia Structural Integrity 68 (2025) 39–46

European Conference on Fracture 2024 The effect of hydrogen adsorption on Ti 2 AlV (110) surface: First-principle density functional theory study D.M. Tshwane a,b, *, M.S. Santosh c , R.R. Maphanga a,b a Next Generation Enterprises and Institutions, Council for Scientific and Industrial Research, P.O. Box 395, Pretoria 0001, South Africa b National Institute for Theoretical and Computational Sciences, Johannesburg 2000, South Africa c Coal to Hydrogen Energy for Sustainable Solutions (CHESS) Division, CSIR - Central Institute of Mining and Fuel Research (CIMFR), Digwadih Campus, PO: FRI, Dhanbad - 828108, Jharkhand, India 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 Ti 2 AlV. Adsorption at different surface sites was used to investigate the effect of hydrogen on the surface of Ti 2 AlV (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 !$ "% # &'$ > !$ "% # & . It was revealed that the estimated adsorption energies vary with the adsorption surface sites, with the Ti-V bridge site having the highest adsorption energy. Additionally, it was found that the Al element is more resistant to H adsorption compared to the Ti and V atoms. The calculated charge density distribution projected the electron depletion on the surface atoms and accumulation on the H atom. Furthermore, H adsorption was found to alter the surface work function of Ti 2 AlV. Current findings revealed that the surface of Ti 2 AlV is more likely to form HE at the Ti-V site. © 2025 The Authors. Published by ELSEVIER B.V. This is an open access article under the CC BY-NC-ND license (https://creativecommons.org/licenses/by-nc-nd/4.0) Peer-review under responsibility of ECF24 organizers Keywords: hydrogen embrittlement; Ti 2 AlV surface; density functional theory; adsorption energy European Conference on Fracture 2024 The effect of hydrogen adsorption on Ti 2 AlV (110) surface: First-principle density functional theory study D.M. Tshwane a,b, *, M.S. Santosh c , R.R. Maphanga a,b a Next Generation Enterprises and Institutions, Council for Scientific and Industrial Research, P.O. Box 395, Pretoria 0001, South Africa b National Institute for Theoretical and Computational Sciences, Johannesburg 2000, South Africa c Coal to Hydrogen Energy for Sustainable Solutions (CHESS) Division, CSIR - Central Institute of Mining and Fuel Research (CIMFR), Digwadih Campus, PO: FRI, Dhanbad - 828108, Jharkhand, India 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 Ti 2 AlV. Adsorption at different surface sites was used to investigate the effect of hydrogen on the surface of Ti 2 AlV (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 !$ "% # &'$ > !$ "% # & . It was revealed that the estimated adsorption energies vary with the adsorption surface sites, with the Ti-V bridge site having the highest adsorption energy. Additionally, it was found that the Al element is more resistant to H adsorption compared to the Ti and V atoms. The calculated charge density distribution projected the electron depletion on the surface atoms and accumulation on the H atom. Furthermore, H adsorption was found to alter the surface work function of Ti 2 AlV. Current findings revealed that the surface of Ti 2 AlV is more likely to form HE at the Ti-V site. © 2025 The Authors. Published by ELSEVIER B.V. This is an open access article under the CC BY-NC-ND license (https://creativecommons.org/licenses/by-nc-nd/4.0) Peer-review under responsibility of ECF24 organizers Keywords: hydrogen embrittlement; Ti 2 AlV surface; density functional theory; adsorption energy © 2025 The Authors. Published by ELSEVIER B.V. This is an open access article under the CC BY-NC-ND license (https://creativecommons.org/licenses/by-nc-nd/4.0) Peer-review under responsibility of ECF24 organizers

* Corresponding author. Tel.: +27 12 481 2451. E-mail address: DTshwane@csir.co.za * Corresponding author. Tel.: +27 12 481 2451. E-mail address: DTshwane@csir.co.za

2452-3216 © 2025 The Authors. Published by ELSEVIER B.V. This is an open access article under the CC BY-NC-ND license (https://creativecommons.org/licenses/by-nc-nd/4.0) Peer-review under responsibility of ECF24 organizers 2452-3216 © 2025 The Authors. Published by ELSEVIER B.V. This is an open access article under the CC BY-NC-ND license (https://creativecommons.org/licenses/by-nc-nd/4.0) Peer-review under responsibility of ECF24 organizers

2452-3216 © 2025 The Authors. Published by ELSEVIER B.V. This is an open access article under the CC BY-NC-ND license (https://creativecommons.org/licenses/by-nc-nd/4.0) Peer-review under responsibility of ECF24 organizers 10.1016/j.prostr.2025.06.020