Thermodynamic and physical properties of Zr3Fe and ZrFe2 intermetallic compounds

Abstract

Experimental differential scanning calorimetry measurements and ab-initio simulations were carried out to define the heat capacities of Zr3Fe and C15-ZrFe2 compounds from 0 K up to their maximum stability temperatures. Experimental measurements of heat capacity of each compound were performed for the first time in wide range of temperatures. Density functional theory and quasi-harmonic approximation (QHA) were employed to calculate the free energy of the studied systems as a function of volume and temperature. A good agreement was observed between theoretical and experimental heat capacities within validity range of the QHA. This makes it possible to combine theoretical and experimental data to determine the standard entropies of intermetallic compounds.

Thermodynamic Descriptions of the Co–Zr and Co–Fe–Zr Systems

“…But Yang et al [42] and Lu et al [43] thought Fe 23 Zr 6 as a stable phase and re-modeled the Fe-Zr system. Saenko et al [14] considered the experimental and theoretical thermochemical properties, [44][45][46] determined the heat capacity of FeZr 2 from 220 to 450 K, agreed with Stein et al [40] that Fe 23 Zr 6 was not an equilibrium phase, and carried out the thermodynamic remodeling of the Fe-Zr system. Their calculated results reproduced the experimental data better, hence the thermodynamic parameters of Saenko et al [14] are directly Fig.…”

Mechanical and thermodynamic properties of γ-TiAl using first-principles calculations

“…Properties (for example, stiffness tensor) estimated at these equilibrium volumes are mapped to the corresponding temperature. In cases where the temperature influence on the thermodynamic properties comes through only atomic vibrations, this model is shown to predict the thermodynamic properties accurately [44]. Application of this procedure is straightforward in cases such as a cubic system, where the degree of freedom is one for the unit cell.…”

Effect of Zr3Fe addition on hydrogen storage behaviour of Ti2CrV alloys

“…Zr–Fe intermetallic compounds have been shown to improve the hydrogen storage properties such as kinetics and hydrogen storage capacity, when added to the main alloy [ 28 ]. As a result, this system is the focus of comprehensive research [ [36] , [37] , [38] , [39] , [40] ]. In the case of Zr 3 Fe, it has an absorption capacity of 2.0 wt% at room temperature and low pressure, it could be considered a suitable option for stationary hydrogen-based applications [ 36 ].…”