An open-source code to calculate pressure-composition-temperature diagrams of multicomponent alloys for hydrogen storage

Abstract

Recently, multicomponent alloys have been studied for hydrogen storage because of their vast compositional field, which opened an exciting path for designing alloys with optimized properties for any specific application, in a properties-on-demand approach. Since the experimental measurements of hydrogen storage properties are very time-consuming, computational tools to assist the exploration of the endless compositional field of multicomponent alloys are needed. In a previous work reported by Zepon et al. (2021), a thermodynamic model to calculate pressure-composition-temperature (PCT) diagrams for body-centered-cubic (BCC) multicomponent alloys was proposed. In the present work, we implemented this model in an open-source code with an user-friendly interface to calculate PCT diagrams for BCC multicomponent alloys having any of the following elements: Mg, Al, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Zr, Nb, Mo, Pd, Hf, and Ta. The open-source code aims to allow the use of the thermodynamic model for alloy design as well as to encourage other researchers to improve the inputs and the initial thermodynamic model. As an example of application of the model for alloy design, the code was employed to investigate the effect of different metals (M) on the PCT diagrams of Ti0.3V0.3Nb0.3M0.1 alloys.