Energetics of melting of Yb2O3 and Lu2O3 from drop and catch calorimetry and first principles computations

Abstract

The energetics of melting of Yb2O3 (Tfus 2707 ± 20 K) and Lu2O3 (Tfus 2762 ± 15 K) were studied experimentally by drop-and-catch (DnC) calorimetry and computationally by ab initio molecular dynamic (AI MD) techniques. Fusion enthalpies for Yb2O3 (102 ± 10) kJ∙mol−1 and Lu2O3 (125 ± 10) kJ∙mol−1 were derived from the steps in enthalpy increments from DnC experiments performed on liquid and solid samples laser heated in an argon flow. Fusion enthalpy values for Yb2O3 and Lu2O3 obtained from AI MD computations were 124 ± 2 kJ/mol and 124 ± 3 kJ/mol, respectively. High temperature heat capacity values for solid and liquid phases and volume change on melting were obtained from AI MD. Computed volume change on melting for both oxides is less than 1%, prompting an experimental investigation due to difference with prior experimental results. Experimental results indicate substantial dissolution of oxygen in liquid Lu2O3.