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• W1968724412 abstract "In this paper, a first-principles method is used to calculate the interaction energy between substitutional solute atoms and hydrogen in ensuremath{alpha}-Ti. The results show that simple metal (SM) solute atoms are repulsive to H and therefore are detraps for H, whereas transition metal (TM) solute atoms, with smaller sizes than that of the host atoms, attract H and provide traps for H. The relationship between the interaction energy and lattice distortion as well as the electronic structure is investigated. The SM-H and TM-H interactions are dominated by different factors. The repulsive interaction between SM atoms and H is mainly due to the hybridization between the electrons of SM atoms and H when they are close to each other. The interaction between the TM solutes and H is attributable to the atomic size effect, and can be described satisfactorily by Matsumoto's strain field relaxation model. From the solute-H interaction energy and available measured terminal solubility of hydrogen (TSH), the relationship between the solute trapping of hydrogen and TSH in ensuremath{alpha}-Ti is discussed. No coherent relationship is found between the theoretical hydrogen trapping effect and the experimental TSH in ensuremath{alpha}-Ti alloys." @default.
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• W1968724412 date "2002-08-01" @default.
• W1968724412 modified "2023-10-18" @default.
• W1968724412 title "First-principles investigation of solute-hydrogen interaction in a α-Ti solid solution" @default.
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• W1968724412 doi "https://doi.org/10.1103/physrevb.66.064201" @default.
• W1968724412 hasPublicationYear "2002" @default.
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