Abstract The interest in developing experiments and processes in general through mathematical modelling or simulation, has been growing considerably in recent decades; the previous, insofar as it offers highly reliable results that have an impact on advantages such as reduction of the risk associated with the execution of costly or difficult to reproduce experiments since they handle many variables or even the elimination of times associated with the execution of said experiments. For its part, the study of hydrogen storage alloys represents a fundamental element in the so-called hydrogen economy, which seeks the integration of hydrogen as an alternative solution to dependence on fossil fuels, due that this energy vector has a high energy density when is compared to the gasoline and the only residue of this process is water vapor that will undoubtedly reduce CO 2 emissions. Thus, in this study a simulation of the evolution of the microstructure of hydrogen storage alloys based on TiCrV is developed, using ternary systems at different temperatures; this evolution is the result of the phase change when the elements are subjected from high temperatures to room temperature, obtaining a body-centered cubic structure. Likewise, the solidification process of the components present in the alloy is studied to corroborate the final structure with experimental data. In preliminary results, it is observed that the simulation throws a body centered structure, and in the solidification process, a remnant of a compact hexagonal structure is observed. This Ti-Cr-V system is widely studied due to its large hydrogen storage capacity, which can be used for technological purposes.