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

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 multi -component 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. (C) 2022 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.

Automated summary

Recently, multicomponent alloys have attracted attention in hydrogen storage research due to their wide compositional range. Computational tools are needed to explore the vast compositional field of these alloys, as experimental measurements are time-consuming. This study implemented a thermodynamic model in an open-source code with a user-friendly interface to calculate pressure-composition-temperature (PCT) diagrams for certain multicomponent alloys. The open-source code aims to facilitate alloy design and encourages further improvements of the initial thermodynamic model. An example application of the model was conducted to investigate the impact of different metals on the PCT diagrams of a specific alloy.