Simulation of hydrogen diffusion in TiH (x) structures

AS Rokhmanenkov and AY Kuksin and AV Yanilkin, PHYSICS OF METALS AND METALLOGRAPHY, 118, 28-38 (2017).

DOI: 10.1134/S0031918X16100094

Quantum-mechanical calculations of the energies of the formation of Frenkel pairs and barriers for hydrogen migration via different mechanisms in the titanium hydride delta-TiH (x) and in the alpha 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 delta-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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