Simulation of hydrogen thermal desorption and stability titanium hydrides TiHx

Abstract

Hydrogen behavior in metals and alloys is of great importance since the hydrogen-metal systems used for absorption of nuclear radiation in thermonuclear energy production. Titanium hydride (TiH2) employed widely as a material for hydrogen storage due to its high capacity for hydrogen isotopes.The hydrogen thermal desorption of titanium hydrides with different concentrations is studied by density functional theory methods for determining the cohesion energy of H in TiHx as a function of the hydrogen concentration, and stability TiHx sample with high-level H is determined. For macro-kinetic simulation of hydrogen behavior in TiHx we use the open hydrodynamic package OpenFOAM. Using such simulations, we can model the hydrogen thermal desorption under the action of an ion beam.