On the computer simulation of the P–C isotherms of ZrFe2 type hydrogen storage materials

This paper deals with computer simulation of the P–C isotherms of some ZrFe2 type (Zr(Fe1−xCrx)2, Zr1−xTixFe1.4Cr0.6, Zr1−2xMmxTixFe1.4Cr0.6 : x⩾0⩽0.4) of hydrogen storage materials. A feasible mathematical model has been developed to simulate the P–C isotherms. The randomized variables in the model applied for simulating the P–C isotherms of the above-mentioned ZrFe2 type hydrogen storage materials correspond to change in enthalpy (ΔH) and entropy (ΔS) of hydride formation. Several ZrFe2 type materials as in above have been synthesized and their P–C isotherms, enthalpy and entropy change has been evaluated experimentally in order to have input data for simulation. A special software was developed to simulate the P–C isotherms using the said model. A close match between the experimentally observed and simulated P–C isotherms for the above said ZrFe2 type alloys has been obtained.