SESAME 96170, a solid-liquid equation of state for CeO2

Chisolm, Eric D.¹ 

[1]Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

关键词: BOILING POINTS;    CERIUM;    MELTING;    OPTICAL MODES;    OXIDES;    PHONONS;    POROSITY;    SIMULATION;    SPECIFIC HEAT;    THERMAL EXPANSION;   

DOI  :  10.2172/1039685
RP-ID  :  LA-UR-12-21066
PID  :  OSTI ID: 1039685
Others  :  TRN: US201210%%138

美国|英语

来源: SciTech Connect

【 摘 要 】

I describe an equation of state (EOS) for the low-pressure solid phase and liquid phase of cerium (IV) oxide, CeO₂. The models and parameters used to calculate the EOS are presented in detail, and I compare with data for the full-density crystal. Hugoniot data are available only for high-porosity powders, and I discuss difficulties in comparing with such data. I have constructed SESAME 96170, an EOS for cerium (IV) oxide that includes the ambient solid and liquid phases. The EOS extends over the full standard SESAME range, but should not be used at low temperatures and high densities because of the lack of a high-pressure solid phase. I have described the models used to compute the three terms of the EOS (cold curve, nuclear, and thermal electronic), and I have given the parameters used in the models. They were determined by comparison with experimental data at P = 1 atm, including the constant-pressure specific heat, coefficient of thermal expansion, and melting and boiling points. The EOS compares well with data in its intended range of validity, but the presence of high-frequency optical modes in its phonon spectrum limits the agreement of our models with thermal data. The next step is to construct a multiphase EOS that includes the low- and high-pressure solid phases and the liquid. The DAC data from Duclos will most strongly constrain the parameters of the high-pressure solid. A remaining issue is the comparison of the crystal-density EOS with experimental Hugoniot data, which are taken at much lower initial data because the samples are porous powders. A satisfactory means of modeling porosity, allowing comparison of theory and experiment, has not yet been produced.