Thermochimica Acta, Vol.614, 16-20, 2015
High temperature enthalpy increments and thermodynamic functions of ZrCo: An experimental and theoretical study
The thermodynamic properties of ZrCo intermetallic were investigated both experimentally and theoretically to determine its applicability for the storage of hydrogen isotopes. The enthalpy increments of ZrCo were measured using a high temperature inverse drop calorimeter in the temperature range 642-1497 K. The enthalpy increments and heat capacity obtained for Zr0.5Co0.5(s) in the temperature range 642-1497K were fitted into following polynomial expressions: H-m(0)(T) - H-m(0)(298.15 K)(J.mol(-1)) = 25.682. ((T)/(K)) + 29.807.10(-4).((T)/(K))(2) +2.1864.10(5).((K)/T) - 8655.5 C-p.m(0)(J.K-1.Mol(-1)) = 25.682 + 5.961.10(-3).((T)/(K))- 2.1864.10(5).((K)/(T))(2) The enthalpy of formation of ZrCo(s) at 298.15K was calculated to be -55.96 kJ mol(-1) using the abinitio method. The temperature dependent thermodynamic functions were calculated from the Debye-Gruneisen quasi-harmonic approximation. A set of thermodynamic functions for ZrCo alloy were also calculated using experimental heat capacity data obtained in this study. The theoretically calculated low temperature heat capacity (C-p,m(0)) and entropy (S-m(0)) values of ZrCo smoothly joined with that of experimental high temperature data. (C) 2015 Elsevier B.V. All rights reserved.
Keywords:Tritium storage;ZrCo alloy;Inverse drop calorimeter;Enthalpy increment;Thermodynamic functions;Ab-initio study