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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.… Click to show full abstract
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.
Journal Title: Intermetallics
Year Published: 2019
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