Abstract
Quantum-mechanical calculations of the energies of the formation of Frenkel pairs and barriers for hydrogen migration via different mechanisms in the titanium hydride δ-TiH x and in the α phase of titanium have been carried out. Using the potential of interaction developed for the molecular-dynamic simulation, diffusion coefficients of hydrogen in fcc and hcp lattices of TiH x were calculated depending on the temperature. The opportunity to approximate the coefficients of hydrogen self-diffusion has been analyzed in terms of the model of non-interacting point defects. For δ-TiH x , the range of concentrations and temperatures was separated where the self-diffusion of hydrogen becomes liquid-like (ceases be dependent on the hydrogen concentration), upon the transition into which there takes place a sharp increase in the isochoric heat capacity. The effect of defects in the Ti sublattice on the coefficient of self-diffusion of H has been investigated.
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Original Russian Text © A.S. Rokhmanenkov, A.Yu. Kuksin, A.V. Yanilkin, 2017, published in Fizika Metallov i Metallovedenie, 2017, Vol. 118, No. 1, pp. 31–41.
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Rokhmanenkov, A.S., Kuksin, A.Y. & Yanilkin, A.V. Simulation of hydrogen diffusion in TiH x structures. Phys. Metals Metallogr. 118, 28–38 (2017). https://doi.org/10.1134/S0031918X16100094
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DOI: https://doi.org/10.1134/S0031918X16100094