A combined experimental and theoretical study of enthalpy of phase transition and fusion of yttria above 2000 °C using “drop-n-catch” calorimetry and first-principles calculation

D. Kapush, S. V. Ushakov, A. Navrotsky, Q. J. Hong, H. Liu, A. van de Walle

Research output: Contribution to journalArticlepeer-review

9 Scopus citations

Abstract

“Drop-n-catch” calorimetry was performed on Y2O3 spheroids of 2–3 mm in diameter, prepared by laser melting of powders. Samples were aerodynamically levitated in a splittable nozzle levitator in air or argon flow, laser heated from ∼2200 to 3000 °C and dropped into a calorimeter at 25 °C, thus measuring their enthalpy as a function of temperature. The fusion enthalpy of cubic Y2O3 was derived from the step in the temperature–enthalpy curve as 119 ± 10 kJ/mol. Calculations performed using density functional theory and molecular dynamics techniques produced the value 127 ± 3 kJ/mol Y2O3. This combined methodology enables accurate determination of the enthalpies of fusion and phase transition of refractory oxides, including those containing lanthanides and actinides.

Original languageEnglish (US)
Pages (from-to)204-209
Number of pages6
JournalActa Materialia
Volume124
DOIs
StatePublished - Feb 1 2017
Externally publishedYes

Keywords

  • Aerodynamic levitation
  • Enthalpy
  • First-principles calculation
  • Thermodynamics
  • Yttria

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Polymers and Plastics
  • Metals and Alloys

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