On the computer simulation of the P-C isotherms of ZrFe_2 type hydrogen storage materials

摘要

This paper deals with computer simulation of the P-C isotherms of some ZrFe_2 type (Zr(Fe_(1-x)Cr_x)_2, Zr_(1-x)Ti_xFe_(1.4)Cr_(0.6), Zr_(1-2x)Mm_xTi_xFe_(1.4)Cr_(0.6) : 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 ZrFe_2 type hydrogen storage materials correspond to change in enthalpy (ΔH) and entropy (ΔS) of hydride formation. Several ZrFe_2 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 ZrFe_2 type alloys has been obtained.